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/90-044583c6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/90-044583c6/inputs/seq.fa: 1 curr_seq: _GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/90-044583c6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/90-044583c6/inputs/seq.fa: 1 curr_seq: _GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/90-044583c6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/90-044583c6/inputs/seq.fa: 1 curr_seq: _GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/90-044583c6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/90-044583c6/inputs/seq.fa: 1 curr_seq: _GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/90-044583c6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/90-044583c6/inputs/seq.fa: 1 curr_seq: _GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/90-044583c6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/90-044583c6/inputs/seq.fa: 1 curr_seq: _GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/90-044583c6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/90-044583c6/inputs/seq.fa: 1 curr_seq: _GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/90-044583c6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/90-044583c6/inputs/seq.fa: 1 curr_seq: _GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/90-044583c6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/90-044583c6/inputs/seq.fa: 1 curr_seq: _GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/90-044583c6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/90-044583c6/inputs/seq.fa: 1 curr_seq: _GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGGCUUGGAGUGCAACUCUUUAAAAAAAAAAAAGAGUUGCACUCCAAGCCCUCAACAUGAAAAAAAAACAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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: -302.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491181 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -302.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491181 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -302.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491181 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -302.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491181 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -302.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491181 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -302.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491181 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -302.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491181 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -302.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491181 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -302.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491181 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -302.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491181 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -384.795637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.795637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.795637 (E_RNA) where: Base-Base interactions energy: -170.734 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.171 local terms energy: -213.890543 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -32.093 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -365.105780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.105780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.105780 (E_RNA) where: Base-Base interactions energy: -152.998 where: short stacking energy: -142.223 Base-Backbone interact. energy: -1.660 local terms energy: -210.447786 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -381.092721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.092721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.092721 (E_RNA) where: Base-Base interactions energy: -159.198 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.325 local terms energy: -221.570290 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -40.856 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -330.344450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.344450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.344450 (E_RNA) where: Base-Base interactions energy: -124.488 where: short stacking energy: -120.100 Base-Backbone interact. energy: -0.740 local terms energy: -205.116015 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -315.455388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.455388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.455388 (E_RNA) where: Base-Base interactions energy: -137.187 where: short stacking energy: -122.698 Base-Backbone interact. energy: -1.369 local terms energy: -176.899201 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -302.782976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.782976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.782976 (E_RNA) where: Base-Base interactions energy: -14.788 where: short stacking energy: -14.788 Base-Backbone interact. energy: -0.000 local terms energy: -287.994640 where: bonds (distance) C4'-P energy: -71.781 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -62.114 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -301.328357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.328357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.328357 (E_RNA) where: Base-Base interactions energy: -13.651 where: short stacking energy: -13.651 Base-Backbone interact. energy: -0.000 local terms energy: -287.677720 where: bonds (distance) C4'-P energy: -71.781 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -62.076 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -301.365599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.365599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.365599 (E_RNA) where: Base-Base interactions energy: -13.651 where: short stacking energy: -13.651 Base-Backbone interact. energy: -0.000 local terms energy: -287.714962 where: bonds (distance) C4'-P energy: -71.781 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -62.114 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -301.242442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.242442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.242442 (E_RNA) where: Base-Base interactions energy: -13.651 where: short stacking energy: -13.651 Base-Backbone interact. energy: -0.000 local terms energy: -287.591805 where: bonds (distance) C4'-P energy: -71.781 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -301.242442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.242442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.242442 (E_RNA) where: Base-Base interactions energy: -13.651 where: short stacking energy: -13.651 Base-Backbone interact. energy: -0.000 local terms energy: -287.591805 where: bonds (distance) C4'-P energy: -71.781 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -432.822920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.822920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.822920 (E_RNA) where: Base-Base interactions energy: -227.953 where: short stacking energy: -163.289 Base-Backbone interact. energy: 0.361 local terms energy: -205.231378 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -423.325770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.325770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.325770 (E_RNA) where: Base-Base interactions energy: -209.852 where: short stacking energy: -153.886 Base-Backbone interact. energy: 0.316 local terms energy: -213.790557 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -453.154901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.154901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.154901 (E_RNA) where: Base-Base interactions energy: -265.411 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.300 local terms energy: -187.444283 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -33.227 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -345.069457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.069457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.069457 (E_RNA) where: Base-Base interactions energy: -162.442 where: short stacking energy: -108.222 Base-Backbone interact. energy: -0.948 local terms energy: -181.679828 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -16.380 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -372.637583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.637583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.637583 (E_RNA) where: Base-Base interactions energy: -195.272 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.765 local terms energy: -176.600277 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -275.670806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.670806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.670806 (E_RNA) where: Base-Base interactions energy: -116.725 where: short stacking energy: -83.376 Base-Backbone interact. energy: 1.056 local terms energy: -160.001402 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -273.214845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.214845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.214845 (E_RNA) where: Base-Base interactions energy: -105.187 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.544 local terms energy: -167.483509 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -244.350310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.350310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.350310 (E_RNA) where: Base-Base interactions energy: -109.981 where: short stacking energy: -78.526 Base-Backbone interact. energy: -0.593 local terms energy: -133.776259 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -245.341882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.341882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.341882 (E_RNA) where: Base-Base interactions energy: -92.746 where: short stacking energy: -65.667 Base-Backbone interact. energy: -0.607 local terms energy: -151.988463 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -2.943 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -218.470864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.470864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.470864 (E_RNA) where: Base-Base interactions energy: -75.560 where: short stacking energy: -70.121 Base-Backbone interact. energy: -0.526 local terms energy: -142.384622 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -4.230 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -458.749234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.749234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.749234 (E_RNA) where: Base-Base interactions energy: -240.065 where: short stacking energy: -171.036 Base-Backbone interact. energy: 1.849 local terms energy: -220.533679 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -423.673710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.673710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.673710 (E_RNA) where: Base-Base interactions energy: -209.649 where: short stacking energy: -145.108 Base-Backbone interact. energy: -2.045 local terms energy: -211.979149 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -443.748370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.748370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.748370 (E_RNA) where: Base-Base interactions energy: -240.415 where: short stacking energy: -143.631 Base-Backbone interact. energy: -3.693 local terms energy: -199.640574 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -28.353 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -386.784866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.784866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.784866 (E_RNA) where: Base-Base interactions energy: -202.322 where: short stacking energy: -118.016 Base-Backbone interact. energy: -2.692 local terms energy: -181.770478 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -28.225 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -349.945595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.945595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.945595 (E_RNA) where: Base-Base interactions energy: -170.777 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.549 local terms energy: -178.619971 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -264.814203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.814203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.814203 (E_RNA) where: Base-Base interactions energy: -104.466 where: short stacking energy: -77.182 Base-Backbone interact. energy: -4.509 local terms energy: -155.839967 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -256.590569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.590569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.590569 (E_RNA) where: Base-Base interactions energy: -116.506 where: short stacking energy: -67.902 Base-Backbone interact. energy: -1.565 local terms energy: -138.519604 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -251.934592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.934592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.934592 (E_RNA) where: Base-Base interactions energy: -100.985 where: short stacking energy: -76.106 Base-Backbone interact. energy: 2.706 local terms energy: -153.655879 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -236.835691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.835691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.835691 (E_RNA) where: Base-Base interactions energy: -96.390 where: short stacking energy: -84.625 Base-Backbone interact. energy: -0.911 local terms energy: -139.533957 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -199.545624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.545624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.545624 (E_RNA) where: Base-Base interactions energy: -84.072 where: short stacking energy: -58.647 Base-Backbone interact. energy: 0.280 local terms energy: -115.753191 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -475.279141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.279141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.279141 (E_RNA) where: Base-Base interactions energy: -239.470 where: short stacking energy: -180.482 Base-Backbone interact. energy: -1.373 local terms energy: -234.436610 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -59.144 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: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -464.383325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.383325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.383325 (E_RNA) where: Base-Base interactions energy: -251.301 where: short stacking energy: -160.945 Base-Backbone interact. energy: 0.466 local terms energy: -213.547954 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -41.158 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: 5 Temperature: 1.000000 Total energy: -469.495961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.495961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.495961 (E_RNA) where: Base-Base interactions energy: -265.047 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.783 local terms energy: -203.666021 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -34.279 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -428.189969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.189969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.189969 (E_RNA) where: Base-Base interactions energy: -238.700 where: short stacking energy: -131.316 Base-Backbone interact. energy: -2.506 local terms energy: -186.983932 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -446.537804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.537804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.537804 (E_RNA) where: Base-Base interactions energy: -257.758 where: short stacking energy: -141.356 Base-Backbone interact. energy: 0.922 local terms energy: -189.701896 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -26.457 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: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -401.143583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.143583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.143583 (E_RNA) where: Base-Base interactions energy: -202.899 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.965 local terms energy: -197.279193 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -36.057 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -278.438250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.438250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.438250 (E_RNA) where: Base-Base interactions energy: -116.388 where: short stacking energy: -83.136 Base-Backbone interact. energy: -1.589 local terms energy: -160.460763 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -252.492711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.492711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.492711 (E_RNA) where: Base-Base interactions energy: -83.742 where: short stacking energy: -75.026 Base-Backbone interact. energy: -0.668 local terms energy: -168.082596 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -222.293919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.293919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.293919 (E_RNA) where: Base-Base interactions energy: -111.638 where: short stacking energy: -65.664 Base-Backbone interact. energy: 0.122 local terms energy: -110.777960 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: 6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -204.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.295352 (E_RNA) where: Base-Base interactions energy: -66.358 where: short stacking energy: -61.347 Base-Backbone interact. energy: -0.236 local terms energy: -137.701007 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: 8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -491.064699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.064699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.064699 (E_RNA) where: Base-Base interactions energy: -261.075 where: short stacking energy: -193.048 Base-Backbone interact. energy: -0.408 local terms energy: -229.581072 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -470.330500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.330500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.330500 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.017 local terms energy: -214.639630 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -34.751 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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -467.381760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.381760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.381760 (E_RNA) where: Base-Base interactions energy: -265.048 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.152 local terms energy: -202.182189 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -544.341967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.341967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.341967 (E_RNA) where: Base-Base interactions energy: -322.108 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.407 local terms energy: -221.826942 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -42.585 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: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -450.411484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.411484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.411484 (E_RNA) where: Base-Base interactions energy: -259.264 where: short stacking energy: -131.169 Base-Backbone interact. energy: -2.172 local terms energy: -188.974817 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -394.853583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.853583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.853583 (E_RNA) where: Base-Base interactions energy: -235.051 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.418 local terms energy: -159.384584 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -270.773634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.773634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.773634 (E_RNA) where: Base-Base interactions energy: -113.794 where: short stacking energy: -89.667 Base-Backbone interact. energy: -0.338 local terms energy: -156.641578 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -15.819 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -263.737122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.737122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.737122 (E_RNA) where: Base-Base interactions energy: -121.862 where: short stacking energy: -67.151 Base-Backbone interact. energy: 1.310 local terms energy: -143.184396 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -209.179127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.179127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.179127 (E_RNA) where: Base-Base interactions energy: -68.879 where: short stacking energy: -56.432 Base-Backbone interact. energy: 4.303 local terms energy: -144.602882 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: 8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -208.968671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.968671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.968671 (E_RNA) where: Base-Base interactions energy: -69.069 where: short stacking energy: -52.070 Base-Backbone interact. energy: -0.644 local terms energy: -139.255699 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: 6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -455.696340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.696340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.696340 (E_RNA) where: Base-Base interactions energy: -242.276 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.663 local terms energy: -212.757729 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -536.703632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.703632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.703632 (E_RNA) where: Base-Base interactions energy: -311.596 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.449 local terms energy: -224.658530 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -456.471508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.471508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.471508 (E_RNA) where: Base-Base interactions energy: -250.905 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.433 local terms energy: -205.133766 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -548.543936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.543936 (E_RNA) where: Base-Base interactions energy: -356.566 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.213 local terms energy: -191.765215 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -31.005 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: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -423.625845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.625845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.625845 (E_RNA) where: Base-Base interactions energy: -254.553 where: short stacking energy: -127.403 Base-Backbone interact. energy: -0.988 local terms energy: -168.084662 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -409.630769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.630769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.630769 (E_RNA) where: Base-Base interactions energy: -233.633 where: short stacking energy: -133.613 Base-Backbone interact. energy: -1.615 local terms energy: -174.382308 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -248.752009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.752009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.752009 (E_RNA) where: Base-Base interactions energy: -96.070 where: short stacking energy: -83.612 Base-Backbone interact. energy: -1.424 local terms energy: -151.258082 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -286.869067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.869067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.869067 (E_RNA) where: Base-Base interactions energy: -136.294 where: short stacking energy: -85.007 Base-Backbone interact. energy: -1.140 local terms energy: -149.435537 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -218.074215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.074215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.074215 (E_RNA) where: Base-Base interactions energy: -91.404 where: short stacking energy: -47.270 Base-Backbone interact. energy: -1.862 local terms energy: -124.808522 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: 19.193 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: 7 Temperature: 1.350000 Total energy: -201.232240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.232240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.232240 (E_RNA) where: Base-Base interactions energy: -87.775 where: short stacking energy: -57.610 Base-Backbone interact. energy: 0.382 local terms energy: -113.839892 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: 13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -602.749877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749877 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -179.199 Base-Backbone interact. energy: 1.192 local terms energy: -233.304057 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -55.676 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -455.300142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.300142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.300142 (E_RNA) where: Base-Base interactions energy: -235.734 where: short stacking energy: -180.819 Base-Backbone interact. energy: 1.550 local terms energy: -221.115958 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -585.207697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.207697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207697 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.868 local terms energy: -207.840076 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -458.221461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.221461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.221461 (E_RNA) where: Base-Base interactions energy: -287.670 where: short stacking energy: -130.725 Base-Backbone interact. energy: 1.357 local terms energy: -171.908599 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -434.236156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.236156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.236156 (E_RNA) where: Base-Base interactions energy: -236.185 where: short stacking energy: -139.898 Base-Backbone interact. energy: -1.612 local terms energy: -196.439006 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -389.628050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628050 (E_RNA) where: Base-Base interactions energy: -207.357 where: short stacking energy: -99.611 Base-Backbone interact. energy: 0.238 local terms energy: -182.508443 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -293.788824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.788824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.788824 (E_RNA) where: Base-Base interactions energy: -112.583 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.062 local terms energy: -181.143219 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -241.794396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.794396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.794396 (E_RNA) where: Base-Base interactions energy: -90.708 where: short stacking energy: -75.734 Base-Backbone interact. energy: -1.365 local terms energy: -149.721312 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -4.924 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -201.292908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.292908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.292908 (E_RNA) where: Base-Base interactions energy: -69.202 where: short stacking energy: -50.802 Base-Backbone interact. energy: 0.737 local terms energy: -132.827789 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: 7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -255.772138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.772138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.772138 (E_RNA) where: Base-Base interactions energy: -111.480 where: short stacking energy: -66.845 Base-Backbone interact. energy: -0.772 local terms energy: -143.519834 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: 5.295 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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -594.629685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.629685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629685 (E_RNA) where: Base-Base interactions energy: -376.299 where: short stacking energy: -190.614 Base-Backbone interact. energy: 2.149 local terms energy: -220.479240 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -611.307550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.307550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.307550 (E_RNA) where: Base-Base interactions energy: -389.848 where: short stacking energy: -196.126 Base-Backbone interact. energy: -0.547 local terms energy: -220.912886 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -435.754484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.754484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.754484 (E_RNA) where: Base-Base interactions energy: -216.763 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.447 local terms energy: -218.544591 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -49.928 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: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -455.672272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.672272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.672272 (E_RNA) where: Base-Base interactions energy: -260.413 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.426 local terms energy: -194.832657 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -497.423182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.423182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.423182 (E_RNA) where: Base-Base interactions energy: -308.843 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.651 local terms energy: -187.928977 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -33.110 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: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -408.329097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.329097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.329097 (E_RNA) where: Base-Base interactions energy: -234.964 where: short stacking energy: -125.697 Base-Backbone interact. energy: 0.242 local terms energy: -173.607196 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -308.865770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.865770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.865770 (E_RNA) where: Base-Base interactions energy: -167.062 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.597 local terms energy: -141.206727 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -250.887340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.887340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.887340 (E_RNA) where: Base-Base interactions energy: -106.104 where: short stacking energy: -81.632 Base-Backbone interact. energy: -0.934 local terms energy: -143.849755 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -217.017897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.017897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.017897 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -58.201 Base-Backbone interact. energy: -0.636 local terms energy: -151.097214 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: 2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -274.116878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.116878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.116878 (E_RNA) where: Base-Base interactions energy: -137.031 where: short stacking energy: -78.870 Base-Backbone interact. energy: 0.994 local terms energy: -138.079673 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -587.873157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.873157 (E_RNA) where: Base-Base interactions energy: -362.823 where: short stacking energy: -176.454 Base-Backbone interact. energy: -0.713 local terms energy: -224.337362 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.497 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -619.855683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.855683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.855683 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -170.674 Base-Backbone interact. energy: -1.890 local terms energy: -211.974024 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -41.078 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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -487.018099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.018099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.018099 (E_RNA) where: Base-Base interactions energy: -291.747 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.231 local terms energy: -195.040174 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -384.904054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.904054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.904054 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.397 local terms energy: -183.428790 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -525.037522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.037522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.037522 (E_RNA) where: Base-Base interactions energy: -315.665 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.659 local terms energy: -208.713161 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -45.761 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: 10 Temperature: 1.150000 Total energy: -394.732100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.732100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.732100 (E_RNA) where: Base-Base interactions energy: -214.372 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.156 local terms energy: -180.203895 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -359.941886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.941886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.941886 (E_RNA) where: Base-Base interactions energy: -197.768 where: short stacking energy: -107.298 Base-Backbone interact. energy: 0.398 local terms energy: -162.571928 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -235.385563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.385563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.385563 (E_RNA) where: Base-Base interactions energy: -95.952 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.315 local terms energy: -139.118182 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -4.061 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -298.767105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.767105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.767105 (E_RNA) where: Base-Base interactions energy: -168.491 where: short stacking energy: -76.309 Base-Backbone interact. energy: -1.941 local terms energy: -128.334779 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -193.673233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.673233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.673233 (E_RNA) where: Base-Base interactions energy: -66.431 where: short stacking energy: -58.884 Base-Backbone interact. energy: 1.200 local terms energy: -128.441765 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: 8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -594.344233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.344233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344233 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -174.450 Base-Backbone interact. energy: -3.249 local terms energy: -210.070444 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -41.297 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -659.235191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.235191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.235191 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -194.850 Base-Backbone interact. energy: -2.857 local terms energy: -238.168773 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -59.068 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -537.968536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.968536 (E_RNA) where: Base-Base interactions energy: -302.235 where: short stacking energy: -166.313 Base-Backbone interact. energy: -2.156 local terms energy: -233.576837 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -536.470039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.470039 (E_RNA) where: Base-Base interactions energy: -326.972 where: short stacking energy: -151.542 Base-Backbone interact. energy: -1.075 local terms energy: -208.422652 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -359.526631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.526631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.526631 (E_RNA) where: Base-Base interactions energy: -176.677 where: short stacking energy: -124.792 Base-Backbone interact. energy: -0.975 local terms energy: -181.874221 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -405.004339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.004339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.004339 (E_RNA) where: Base-Base interactions energy: -234.279 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.885 local terms energy: -169.840172 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -27.024 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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -353.817395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.817395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.817395 (E_RNA) where: Base-Base interactions energy: -196.981 where: short stacking energy: -103.577 Base-Backbone interact. energy: -1.116 local terms energy: -155.720069 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -274.334053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.334053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.334053 (E_RNA) where: Base-Base interactions energy: -119.141 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.340 local terms energy: -154.853084 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -16.351 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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -220.033779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.033779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.033779 (E_RNA) where: Base-Base interactions energy: -76.323 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.454 local terms energy: -143.256777 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -239.970612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.970612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.970612 (E_RNA) where: Base-Base interactions energy: -99.382 where: short stacking energy: -58.618 Base-Backbone interact. energy: -0.021 local terms energy: -140.567661 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: 5.112 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: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -674.711808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.711808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.711808 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -195.514 Base-Backbone interact. energy: -2.549 local terms energy: -248.019488 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -56.229 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: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -606.346467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.346467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.346467 (E_RNA) where: Base-Base interactions energy: -391.500 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.968 local terms energy: -213.878816 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -41.175 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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -524.672909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.672909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.672909 (E_RNA) where: Base-Base interactions energy: -312.394 where: short stacking energy: -158.620 Base-Backbone interact. energy: -1.296 local terms energy: -210.983007 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -34.838 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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -496.056138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.056138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.056138 (E_RNA) where: Base-Base interactions energy: -282.381 where: short stacking energy: -165.239 Base-Backbone interact. energy: 1.144 local terms energy: -214.819365 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -42.221 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: 12 Temperature: 1.100000 Total energy: -410.218903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.218903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.218903 (E_RNA) where: Base-Base interactions energy: -222.805 where: short stacking energy: -139.194 Base-Backbone interact. energy: 0.168 local terms energy: -187.581314 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -293.405364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.405364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.405364 (E_RNA) where: Base-Base interactions energy: -130.808 where: short stacking energy: -105.120 Base-Backbone interact. energy: 1.465 local terms energy: -164.061820 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -322.358784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.358784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.358784 (E_RNA) where: Base-Base interactions energy: -163.505 where: short stacking energy: -84.963 Base-Backbone interact. energy: 0.697 local terms energy: -159.550735 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -245.513158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.513158 (E_RNA) where: Base-Base interactions energy: -78.098 where: short stacking energy: -62.172 Base-Backbone interact. energy: 1.107 local terms energy: -168.521451 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -209.814421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.814421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.814421 (E_RNA) where: Base-Base interactions energy: -67.448 where: short stacking energy: -66.103 Base-Backbone interact. energy: -0.742 local terms energy: -141.623981 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -207.615504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.615504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.615504 (E_RNA) where: Base-Base interactions energy: -86.247 where: short stacking energy: -59.038 Base-Backbone interact. energy: -2.138 local terms energy: -119.230959 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: 7.937 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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -672.123787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.123787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.123787 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -194.297 Base-Backbone interact. energy: 0.145 local terms energy: -233.644081 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -614.604295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.604295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.604295 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.055 local terms energy: -233.584301 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -539.824777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.824777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.824777 (E_RNA) where: Base-Base interactions energy: -324.149 where: short stacking energy: -174.402 Base-Backbone interact. energy: -1.739 local terms energy: -213.936059 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -475.066292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.066292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.066292 (E_RNA) where: Base-Base interactions energy: -274.086 where: short stacking energy: -135.406 Base-Backbone interact. energy: -1.992 local terms energy: -198.988334 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -27.139 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: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -415.818023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.818023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.818023 (E_RNA) where: Base-Base interactions energy: -233.763 where: short stacking energy: -127.210 Base-Backbone interact. energy: -1.193 local terms energy: -180.862109 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -364.793354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.793354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.793354 (E_RNA) where: Base-Base interactions energy: -212.060 where: short stacking energy: -91.435 Base-Backbone interact. energy: 3.339 local terms energy: -156.071976 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -279.545437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.545437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.545437 (E_RNA) where: Base-Base interactions energy: -119.346 where: short stacking energy: -79.027 Base-Backbone interact. energy: -2.388 local terms energy: -157.811831 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -223.792881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.792881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.792881 (E_RNA) where: Base-Base interactions energy: -87.925 where: short stacking energy: -55.886 Base-Backbone interact. energy: 0.420 local terms energy: -136.288387 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: 9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -250.157657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.157657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.157657 (E_RNA) where: Base-Base interactions energy: -93.961 where: short stacking energy: -89.583 Base-Backbone interact. energy: -1.963 local terms energy: -154.233507 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -199.952400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.952400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.952400 (E_RNA) where: Base-Base interactions energy: -65.245 where: short stacking energy: -42.434 Base-Backbone interact. energy: 0.698 local terms energy: -135.405824 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: 15.901 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -676.234016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.234016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.234016 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -193.881 Base-Backbone interact. energy: -1.240 local terms energy: -241.740503 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -619.666883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.666883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.666883 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -175.323 Base-Backbone interact. energy: -1.583 local terms energy: -198.098489 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -515.204359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.204359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.204359 (E_RNA) where: Base-Base interactions energy: -300.912 where: short stacking energy: -147.060 Base-Backbone interact. energy: -1.254 local terms energy: -213.038347 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -505.599567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.599567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.599567 (E_RNA) where: Base-Base interactions energy: -312.831 where: short stacking energy: -133.174 Base-Backbone interact. energy: -1.136 local terms energy: -191.633117 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -24.624 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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -417.450668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.450668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.450668 (E_RNA) where: Base-Base interactions energy: -235.699 where: short stacking energy: -126.883 Base-Backbone interact. energy: -3.151 local terms energy: -178.601074 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -362.782387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.782387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.782387 (E_RNA) where: Base-Base interactions energy: -182.251 where: short stacking energy: -105.928 Base-Backbone interact. energy: -0.662 local terms energy: -179.868840 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -24.217 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: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -254.919855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.919855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.919855 (E_RNA) where: Base-Base interactions energy: -101.861 where: short stacking energy: -89.419 Base-Backbone interact. energy: 0.012 local terms energy: -153.070702 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -8.574 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: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -237.188061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.188061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.188061 (E_RNA) where: Base-Base interactions energy: -93.712 where: short stacking energy: -88.233 Base-Backbone interact. energy: 0.858 local terms energy: -144.334178 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -20.504 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -325.877042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.877042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.877042 (E_RNA) where: Base-Base interactions energy: -174.420 where: short stacking energy: -107.758 Base-Backbone interact. energy: 0.950 local terms energy: -152.406966 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -203.379959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.379959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.379959 (E_RNA) where: Base-Base interactions energy: -78.569 where: short stacking energy: -63.917 Base-Backbone interact. energy: 0.934 local terms energy: -125.744726 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -3.411 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -670.034475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.034475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.034475 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -187.417 Base-Backbone interact. energy: -1.873 local terms energy: -244.998668 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -649.284678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.284678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.284678 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -202.625 Base-Backbone interact. energy: -0.514 local terms energy: -209.839073 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -39.821 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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -522.370518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.370518 (E_RNA) where: Base-Base interactions energy: -313.257 where: short stacking energy: -172.830 Base-Backbone interact. energy: -1.244 local terms energy: -207.869362 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -42.506 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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -562.103026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.103026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.103026 (E_RNA) where: Base-Base interactions energy: -353.305 where: short stacking energy: -155.487 Base-Backbone interact. energy: -1.467 local terms energy: -207.331530 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -474.344627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.344627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.344627 (E_RNA) where: Base-Base interactions energy: -280.248 where: short stacking energy: -135.081 Base-Backbone interact. energy: -2.827 local terms energy: -191.269017 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -34.628 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: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -403.611281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.611281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.611281 (E_RNA) where: Base-Base interactions energy: -216.112 where: short stacking energy: -120.577 Base-Backbone interact. energy: 1.718 local terms energy: -189.217681 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -273.437852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.437852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.437852 (E_RNA) where: Base-Base interactions energy: -124.559 where: short stacking energy: -98.483 Base-Backbone interact. energy: -0.309 local terms energy: -148.569301 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -381.265497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.265497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265497 (E_RNA) where: Base-Base interactions energy: -250.265 where: short stacking energy: -105.544 Base-Backbone interact. energy: 2.057 local terms energy: -133.057876 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -232.396259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.396259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.396259 (E_RNA) where: Base-Base interactions energy: -93.783 where: short stacking energy: -53.214 Base-Backbone interact. energy: -0.190 local terms energy: -138.423470 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: 5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -213.748056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.748056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.748056 (E_RNA) where: Base-Base interactions energy: -66.778 where: short stacking energy: -64.137 Base-Backbone interact. energy: -0.922 local terms energy: -146.047737 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -675.836313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.836313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.836313 (E_RNA) where: Base-Base interactions energy: -445.676 where: short stacking energy: -208.994 Base-Backbone interact. energy: -0.290 local terms energy: -229.870067 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -663.219711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.219711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.219711 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -204.731 Base-Backbone interact. energy: -3.579 local terms energy: -217.326252 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -578.580687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580687 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -180.693 Base-Backbone interact. energy: -1.267 local terms energy: -209.368690 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -486.711001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.711001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.711001 (E_RNA) where: Base-Base interactions energy: -281.524 where: short stacking energy: -156.853 Base-Backbone interact. energy: 0.326 local terms energy: -205.513363 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -27.757 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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -475.307359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.307359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.307359 (E_RNA) where: Base-Base interactions energy: -278.947 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.982 local terms energy: -195.378524 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -398.637842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.637842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.637842 (E_RNA) where: Base-Base interactions energy: -217.981 where: short stacking energy: -117.114 Base-Backbone interact. energy: -0.494 local terms energy: -180.162322 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -415.708358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.708358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.708358 (E_RNA) where: Base-Base interactions energy: -245.893 where: short stacking energy: -118.196 Base-Backbone interact. energy: -0.225 local terms energy: -169.590168 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -246.687086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.687086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.687086 (E_RNA) where: Base-Base interactions energy: -109.889 where: short stacking energy: -73.864 Base-Backbone interact. energy: -2.467 local terms energy: -134.330989 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -20.286 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -216.445010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.445010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.445010 (E_RNA) where: Base-Base interactions energy: -76.264 where: short stacking energy: -61.661 Base-Backbone interact. energy: -0.830 local terms energy: -139.350314 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -209.287807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.287807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.287807 (E_RNA) where: Base-Base interactions energy: -86.616 where: short stacking energy: -52.646 Base-Backbone interact. energy: 4.798 local terms energy: -127.469131 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: 9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -666.551198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.551198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.551198 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -191.254 Base-Backbone interact. energy: -2.162 local terms energy: -232.612797 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -640.587633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.587633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.587633 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -191.283 Base-Backbone interact. energy: -2.097 local terms energy: -224.740001 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -560.257176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.257176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.257176 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.464 local terms energy: -185.563755 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -503.160516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.160516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.160516 (E_RNA) where: Base-Base interactions energy: -307.663 where: short stacking energy: -150.336 Base-Backbone interact. energy: -1.509 local terms energy: -193.988212 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -36.009 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: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -487.574147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.574147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.574147 (E_RNA) where: Base-Base interactions energy: -292.829 where: short stacking energy: -135.305 Base-Backbone interact. energy: -3.809 local terms energy: -190.936688 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -479.258133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.258133 (E_RNA) where: Base-Base interactions energy: -299.773 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.633 local terms energy: -178.852753 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -348.893729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.893729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.893729 (E_RNA) where: Base-Base interactions energy: -177.080 where: short stacking energy: -103.677 Base-Backbone interact. energy: 1.934 local terms energy: -173.747886 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -14.051 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -227.421121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.421121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.421121 (E_RNA) where: Base-Base interactions energy: -84.806 where: short stacking energy: -80.810 Base-Backbone interact. energy: -0.588 local terms energy: -142.028065 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -19.902 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: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -233.664267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.664267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.664267 (E_RNA) where: Base-Base interactions energy: -104.113 where: short stacking energy: -63.588 Base-Backbone interact. energy: -0.961 local terms energy: -128.590263 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: 4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -226.506654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.506654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.506654 (E_RNA) where: Base-Base interactions energy: -82.107 where: short stacking energy: -56.986 Base-Backbone interact. energy: 0.149 local terms energy: -144.549220 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -664.548232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.548232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.548232 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -188.279 Base-Backbone interact. energy: -1.910 local terms energy: -242.681444 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -62.804 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -650.059746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.059746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.059746 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -200.525 Base-Backbone interact. energy: -1.111 local terms energy: -232.680198 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -585.903933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903933 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -169.321 Base-Backbone interact. energy: -1.369 local terms energy: -211.546676 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -511.249157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.249157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.249157 (E_RNA) where: Base-Base interactions energy: -315.619 where: short stacking energy: -149.948 Base-Backbone interact. energy: -2.692 local terms energy: -192.937656 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -548.226638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.226638 (E_RNA) where: Base-Base interactions energy: -362.501 where: short stacking energy: -160.219 Base-Backbone interact. energy: -1.388 local terms energy: -184.337262 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -446.615658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.615658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.615658 (E_RNA) where: Base-Base interactions energy: -264.365 where: short stacking energy: -136.394 Base-Backbone interact. energy: -1.153 local terms energy: -181.097240 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -27.823 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -287.952257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.952257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.952257 (E_RNA) where: Base-Base interactions energy: -132.418 where: short stacking energy: -82.753 Base-Backbone interact. energy: -0.810 local terms energy: -154.724832 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -317.533169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.533169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.533169 (E_RNA) where: Base-Base interactions energy: -150.124 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.001 local terms energy: -167.408627 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -210.670286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.670286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.670286 (E_RNA) where: Base-Base interactions energy: -73.348 where: short stacking energy: -56.097 Base-Backbone interact. energy: -1.339 local terms energy: -135.982598 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: 3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -213.195179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.195179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.195179 (E_RNA) where: Base-Base interactions energy: -87.007 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.167 local terms energy: -126.021747 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -666.945249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.945249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.945249 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -181.479 Base-Backbone interact. energy: -2.352 local terms energy: -233.253139 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -55.412 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -672.467775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.467775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.467775 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -209.485 Base-Backbone interact. energy: -1.886 local terms energy: -236.765688 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -50.718 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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -604.690938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.690938 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.006 local terms energy: -222.719844 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -628.013310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.013310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.013310 (E_RNA) where: Base-Base interactions energy: -401.660 where: short stacking energy: -195.828 Base-Backbone interact. energy: -0.232 local terms energy: -226.121973 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -54.228 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -463.440903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.440903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.440903 (E_RNA) where: Base-Base interactions energy: -284.797 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.183 local terms energy: -178.460588 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -473.033350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.033350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.033350 (E_RNA) where: Base-Base interactions energy: -289.112 where: short stacking energy: -140.064 Base-Backbone interact. energy: 1.730 local terms energy: -185.651415 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -255.935553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.935553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.935553 (E_RNA) where: Base-Base interactions energy: -90.606 where: short stacking energy: -76.760 Base-Backbone interact. energy: -1.788 local terms energy: -163.542375 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: 1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -256.848835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.848835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.848835 (E_RNA) where: Base-Base interactions energy: -119.381 where: short stacking energy: -82.694 Base-Backbone interact. energy: -0.936 local terms energy: -136.531457 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -6.825 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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -295.991069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.991069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.991069 (E_RNA) where: Base-Base interactions energy: -156.608 where: short stacking energy: -79.849 Base-Backbone interact. energy: 0.135 local terms energy: -139.518179 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.184 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: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -221.238252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.238252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.238252 (E_RNA) where: Base-Base interactions energy: -86.439 where: short stacking energy: -69.301 Base-Backbone interact. energy: -1.227 local terms energy: -133.571674 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -708.750108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.750108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.750108 (E_RNA) where: Base-Base interactions energy: -477.675 where: short stacking energy: -221.608 Base-Backbone interact. energy: -0.360 local terms energy: -230.715172 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -56.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -672.158051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.158051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.158051 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -204.009 Base-Backbone interact. energy: 0.719 local terms energy: -236.963434 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -57.576 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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -656.495757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.495757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.495757 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -216.474 Base-Backbone interact. energy: -0.868 local terms energy: -232.134146 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -59.481 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: 20 Temperature: 1.050000 Total energy: -579.301890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.301890 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.565 local terms energy: -194.217591 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -448.715848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.715848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.715848 (E_RNA) where: Base-Base interactions energy: -276.033 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.452 local terms energy: -172.230365 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -434.952318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.952318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.952318 (E_RNA) where: Base-Base interactions energy: -248.107 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.630 local terms energy: -186.215724 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -292.579635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.579635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.579635 (E_RNA) where: Base-Base interactions energy: -135.491 where: short stacking energy: -85.820 Base-Backbone interact. energy: 0.680 local terms energy: -157.767844 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -17.371 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -249.590816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.590816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.590816 (E_RNA) where: Base-Base interactions energy: -112.644 where: short stacking energy: -59.999 Base-Backbone interact. energy: 0.608 local terms energy: -137.554704 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: 8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -214.530517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.530517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.530517 (E_RNA) where: Base-Base interactions energy: -68.251 where: short stacking energy: -45.016 Base-Backbone interact. energy: -0.866 local terms energy: -145.413520 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: 7.974 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: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -206.086644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.086644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.086644 (E_RNA) where: Base-Base interactions energy: -67.033 where: short stacking energy: -61.759 Base-Backbone interact. energy: -0.318 local terms energy: -138.735800 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.365 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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -718.992980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.992980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.992980 (E_RNA) where: Base-Base interactions energy: -476.089 where: short stacking energy: -203.360 Base-Backbone interact. energy: -1.387 local terms energy: -241.517196 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -51.100 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -674.099037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.099037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.099037 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -185.311 Base-Backbone interact. energy: -1.796 local terms energy: -228.782156 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -47.543 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -646.585787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.585787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.585787 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -191.986 Base-Backbone interact. energy: 1.126 local terms energy: -210.598819 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -597.530209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.530209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.530209 (E_RNA) where: Base-Base interactions energy: -378.575 where: short stacking energy: -164.652 Base-Backbone interact. energy: 0.754 local terms energy: -219.709262 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -485.327936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.327936 (E_RNA) where: Base-Base interactions energy: -307.353 where: short stacking energy: -157.419 Base-Backbone interact. energy: 0.887 local terms energy: -178.861739 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -25.052 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -488.055605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.055605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.055605 (E_RNA) where: Base-Base interactions energy: -299.917 where: short stacking energy: -141.809 Base-Backbone interact. energy: -1.644 local terms energy: -186.494473 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -291.130992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.130992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.130992 (E_RNA) where: Base-Base interactions energy: -138.402 where: short stacking energy: -93.887 Base-Backbone interact. energy: -3.298 local terms energy: -149.431524 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -229.363399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.363399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.363399 (E_RNA) where: Base-Base interactions energy: -90.364 where: short stacking energy: -77.015 Base-Backbone interact. energy: -0.954 local terms energy: -138.045092 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -216.128674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128674 (E_RNA) where: Base-Base interactions energy: -83.444 where: short stacking energy: -59.122 Base-Backbone interact. energy: 0.816 local terms energy: -133.500811 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -2.915 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -206.438125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.438125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.438125 (E_RNA) where: Base-Base interactions energy: -73.779 where: short stacking energy: -68.815 Base-Backbone interact. energy: -1.270 local terms energy: -131.388386 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -3.614 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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -708.624317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.624317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.624317 (E_RNA) where: Base-Base interactions energy: -472.582 where: short stacking energy: -211.651 Base-Backbone interact. energy: 0.626 local terms energy: -236.667995 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -693.598177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.598177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.598177 (E_RNA) where: Base-Base interactions energy: -453.414 where: short stacking energy: -204.970 Base-Backbone interact. energy: 0.104 local terms energy: -240.289010 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -58.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -634.912232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.912232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.912232 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -189.405 Base-Backbone interact. energy: 0.775 local terms energy: -209.007825 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -607.053762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.053762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.053762 (E_RNA) where: Base-Base interactions energy: -394.485 where: short stacking energy: -185.179 Base-Backbone interact. energy: -0.858 local terms energy: -211.710791 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -469.740172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.740172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.740172 (E_RNA) where: Base-Base interactions energy: -286.143 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.725 local terms energy: -182.871677 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -441.181487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.181487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.181487 (E_RNA) where: Base-Base interactions energy: -273.730 where: short stacking energy: -132.542 Base-Backbone interact. energy: -2.039 local terms energy: -165.412531 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -315.855866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.855866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.855866 (E_RNA) where: Base-Base interactions energy: -154.330 where: short stacking energy: -105.717 Base-Backbone interact. energy: -0.435 local terms energy: -161.090839 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -241.796611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.796611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.796611 (E_RNA) where: Base-Base interactions energy: -92.334 where: short stacking energy: -79.145 Base-Backbone interact. energy: -0.389 local terms energy: -149.073424 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -9.129 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: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -217.927713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.927713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.927713 (E_RNA) where: Base-Base interactions energy: -93.760 where: short stacking energy: -67.410 Base-Backbone interact. energy: 1.875 local terms energy: -126.042991 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: 13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -196.900589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.900589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.900589 (E_RNA) where: Base-Base interactions energy: -58.720 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.359 local terms energy: -137.821031 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: 8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -748.661301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.661301 (E_RNA) where: Base-Base interactions energy: -504.383 where: short stacking energy: -224.522 Base-Backbone interact. energy: -0.487 local terms energy: -243.791103 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -58.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -661.775809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.775809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.775809 (E_RNA) where: Base-Base interactions energy: -458.351 where: short stacking energy: -181.207 Base-Backbone interact. energy: -0.772 local terms energy: -202.652555 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -34.034 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -630.867264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.867264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.867264 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -168.416 Base-Backbone interact. energy: -2.092 local terms energy: -229.465700 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -612.151916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.151916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.151916 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -185.526 Base-Backbone interact. energy: -0.139 local terms energy: -216.650838 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -52.037 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -538.044103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.044103 (E_RNA) where: Base-Base interactions energy: -332.564 where: short stacking energy: -156.370 Base-Backbone interact. energy: -1.018 local terms energy: -204.462524 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -37.510 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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -464.250667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.250667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.250667 (E_RNA) where: Base-Base interactions energy: -287.986 where: short stacking energy: -145.271 Base-Backbone interact. energy: -1.083 local terms energy: -175.182181 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -7.992 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -327.344515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.344515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.344515 (E_RNA) where: Base-Base interactions energy: -166.392 where: short stacking energy: -108.937 Base-Backbone interact. energy: 2.138 local terms energy: -163.090519 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -227.889571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.889571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.889571 (E_RNA) where: Base-Base interactions energy: -89.940 where: short stacking energy: -62.610 Base-Backbone interact. energy: -1.121 local terms energy: -136.828395 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -206.759786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.759786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.759786 (E_RNA) where: Base-Base interactions energy: -61.246 where: short stacking energy: -53.829 Base-Backbone interact. energy: 0.499 local terms energy: -146.012758 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -206.671751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.671751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.671751 (E_RNA) where: Base-Base interactions energy: -72.311 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.692 local terms energy: -133.669083 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: 5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -705.540503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.540503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.540503 (E_RNA) where: Base-Base interactions energy: -468.440 where: short stacking energy: -208.012 Base-Backbone interact. energy: -1.792 local terms energy: -235.308430 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -747.261418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.261418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.261418 (E_RNA) where: Base-Base interactions energy: -496.286 where: short stacking energy: -228.323 Base-Backbone interact. energy: -1.657 local terms energy: -249.318344 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -640.163608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.163608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.163608 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -163.931 Base-Backbone interact. energy: -2.896 local terms energy: -203.340602 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -571.524163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.524163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524163 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -172.419 Base-Backbone interact. energy: 0.802 local terms energy: -183.941681 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -511.722114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.722114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.722114 (E_RNA) where: Base-Base interactions energy: -325.137 where: short stacking energy: -139.392 Base-Backbone interact. energy: 0.436 local terms energy: -187.020641 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -26.820 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -511.037599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.037599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.037599 (E_RNA) where: Base-Base interactions energy: -319.607 where: short stacking energy: -149.286 Base-Backbone interact. energy: -1.201 local terms energy: -190.230327 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -32.094 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: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -301.860265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.860265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.860265 (E_RNA) where: Base-Base interactions energy: -129.351 where: short stacking energy: -86.674 Base-Backbone interact. energy: -0.473 local terms energy: -172.035811 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -6.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -316.984781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.984781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.984781 (E_RNA) where: Base-Base interactions energy: -162.326 where: short stacking energy: -95.160 Base-Backbone interact. energy: -0.872 local terms energy: -153.786629 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -231.570280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.570280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.570280 (E_RNA) where: Base-Base interactions energy: -105.250 where: short stacking energy: -91.069 Base-Backbone interact. energy: -0.748 local terms energy: -125.572122 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -12.118 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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -191.745195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.745195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.745195 (E_RNA) where: Base-Base interactions energy: -72.032 where: short stacking energy: -63.629 Base-Backbone interact. energy: -1.533 local terms energy: -118.180584 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -704.459305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.459305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.459305 (E_RNA) where: Base-Base interactions energy: -470.595 where: short stacking energy: -200.180 Base-Backbone interact. energy: -1.006 local terms energy: -232.858363 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -46.272 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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -753.184566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.184566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.184566 (E_RNA) where: Base-Base interactions energy: -502.897 where: short stacking energy: -239.292 Base-Backbone interact. energy: -0.635 local terms energy: -249.652483 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -73.219 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -616.209459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.209459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.209459 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -173.549 Base-Backbone interact. energy: -3.828 local terms energy: -216.674164 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -604.820859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.820859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.820859 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -181.495 Base-Backbone interact. energy: 2.731 local terms energy: -197.784306 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -514.903639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.903639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.903639 (E_RNA) where: Base-Base interactions energy: -320.976 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.726 local terms energy: -193.201900 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -542.370891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.370891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.370891 (E_RNA) where: Base-Base interactions energy: -341.856 where: short stacking energy: -157.327 Base-Backbone interact. energy: -1.387 local terms energy: -199.127668 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -295.675280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.675280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.675280 (E_RNA) where: Base-Base interactions energy: -122.495 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.906 local terms energy: -172.273769 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -332.791404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.791404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.791404 (E_RNA) where: Base-Base interactions energy: -179.743 where: short stacking energy: -88.911 Base-Backbone interact. energy: -1.149 local terms energy: -151.899640 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -228.903719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.903719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.903719 (E_RNA) where: Base-Base interactions energy: -89.154 where: short stacking energy: -72.046 Base-Backbone interact. energy: -0.419 local terms energy: -139.330125 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: 5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -202.660448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.660448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.660448 (E_RNA) where: Base-Base interactions energy: -77.090 where: short stacking energy: -60.236 Base-Backbone interact. energy: 3.417 local terms energy: -128.987828 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: 3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -766.965268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.965268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.965268 (E_RNA) where: Base-Base interactions energy: -503.791 where: short stacking energy: -235.236 Base-Backbone interact. energy: -0.486 local terms energy: -262.688197 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -62.401 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -681.625383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.625383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.625383 (E_RNA) where: Base-Base interactions energy: -448.203 where: short stacking energy: -198.185 Base-Backbone interact. energy: 0.624 local terms energy: -234.046747 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -629.757634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.757634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.757634 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -175.195 Base-Backbone interact. energy: 5.629 local terms energy: -202.245209 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -600.104903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104903 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -154.666 Base-Backbone interact. energy: -2.738 local terms energy: -220.271689 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -573.633513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.633513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633513 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -169.175 Base-Backbone interact. energy: -1.569 local terms energy: -189.354227 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -495.992066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.992066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.992066 (E_RNA) where: Base-Base interactions energy: -303.094 where: short stacking energy: -143.145 Base-Backbone interact. energy: -0.832 local terms energy: -192.066138 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -27.060 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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -352.693005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.693005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.693005 (E_RNA) where: Base-Base interactions energy: -183.820 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.601 local terms energy: -168.271780 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -248.107183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.107183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.107183 (E_RNA) where: Base-Base interactions energy: -86.547 where: short stacking energy: -80.863 Base-Backbone interact. energy: -1.247 local terms energy: -160.313700 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -210.274537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.274537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.274537 (E_RNA) where: Base-Base interactions energy: -78.120 where: short stacking energy: -74.468 Base-Backbone interact. energy: 0.096 local terms energy: -132.250779 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: 12.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -212.278818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.278818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.278818 (E_RNA) where: Base-Base interactions energy: -82.724 where: short stacking energy: -65.177 Base-Backbone interact. energy: 0.446 local terms energy: -130.000942 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -781.795490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.795490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.795490 (E_RNA) where: Base-Base interactions energy: -524.330 where: short stacking energy: -250.243 Base-Backbone interact. energy: 0.182 local terms energy: -257.647009 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -64.427 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: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -680.522689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.522689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.522689 (E_RNA) where: Base-Base interactions energy: -452.323 where: short stacking energy: -204.233 Base-Backbone interact. energy: 0.814 local terms energy: -229.014165 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -648.753801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.753801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.753801 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -188.067 Base-Backbone interact. energy: -0.057 local terms energy: -227.656324 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -583.819042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.819042 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -161.936 Base-Backbone interact. energy: 2.058 local terms energy: -206.521552 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -43.804 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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -560.857091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.857091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857091 (E_RNA) where: Base-Base interactions energy: -374.287 where: short stacking energy: -151.499 Base-Backbone interact. energy: -1.358 local terms energy: -185.211351 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -509.603206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.603206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.603206 (E_RNA) where: Base-Base interactions energy: -314.478 where: short stacking energy: -166.474 Base-Backbone interact. energy: -1.332 local terms energy: -193.793492 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -357.362127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.362127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.362127 (E_RNA) where: Base-Base interactions energy: -198.757 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.162 local terms energy: -158.443474 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -14.995 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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -228.190427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.190427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.190427 (E_RNA) where: Base-Base interactions energy: -76.947 where: short stacking energy: -72.833 Base-Backbone interact. energy: -1.555 local terms energy: -149.687828 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -220.460725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.460725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.460725 (E_RNA) where: Base-Base interactions energy: -89.319 where: short stacking energy: -66.102 Base-Backbone interact. energy: -1.569 local terms energy: -129.572410 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: 9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -227.014102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.014102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.014102 (E_RNA) where: Base-Base interactions energy: -94.407 where: short stacking energy: -83.436 Base-Backbone interact. energy: 2.432 local terms energy: -135.039537 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -2.230 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: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -802.922305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.922305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.922305 (E_RNA) where: Base-Base interactions energy: -541.164 where: short stacking energy: -255.206 Base-Backbone interact. energy: -0.322 local terms energy: -261.436659 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -71.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -676.456017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.456017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.456017 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -198.353 Base-Backbone interact. energy: -2.857 local terms energy: -229.187363 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -630.029298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.029298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.029298 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -167.888 Base-Backbone interact. energy: -2.154 local terms energy: -207.751872 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -621.321693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.321693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.321693 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -187.804 Base-Backbone interact. energy: -1.982 local terms energy: -207.738774 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -571.249490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249490 (E_RNA) where: Base-Base interactions energy: -361.317 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.515 local terms energy: -209.417508 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -45.792 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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -469.678334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.678334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.678334 (E_RNA) where: Base-Base interactions energy: -276.251 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.916 local terms energy: -192.511620 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -369.180744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.180744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.180744 (E_RNA) where: Base-Base interactions energy: -183.079 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.265 local terms energy: -185.836442 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -285.665401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.665401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.665401 (E_RNA) where: Base-Base interactions energy: -131.472 where: short stacking energy: -78.669 Base-Backbone interact. energy: -1.444 local terms energy: -152.750142 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -8.113 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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -192.399850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.399850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.399850 (E_RNA) where: Base-Base interactions energy: -64.378 where: short stacking energy: -60.025 Base-Backbone interact. energy: -1.426 local terms energy: -126.595966 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: 11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -218.482711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.482711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.482711 (E_RNA) where: Base-Base interactions energy: -78.373 where: short stacking energy: -47.214 Base-Backbone interact. energy: 0.841 local terms energy: -140.949898 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: 2.586 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: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -808.302986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.302986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.302986 (E_RNA) where: Base-Base interactions energy: -548.798 where: short stacking energy: -245.544 Base-Backbone interact. energy: -0.435 local terms energy: -259.069900 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -66.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -714.897451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.897451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.897451 (E_RNA) where: Base-Base interactions energy: -463.161 where: short stacking energy: -200.495 Base-Backbone interact. energy: -0.745 local terms energy: -250.991478 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -633.399895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.399895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.399895 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -203.787 Base-Backbone interact. energy: -0.399 local terms energy: -232.012877 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -633.336920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.336920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.336920 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -198.192 Base-Backbone interact. energy: -0.286 local terms energy: -211.804430 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -530.665157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.665157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665157 (E_RNA) where: Base-Base interactions energy: -326.133 where: short stacking energy: -138.738 Base-Backbone interact. energy: -2.097 local terms energy: -202.435550 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -31.911 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -475.034929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.034929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.034929 (E_RNA) where: Base-Base interactions energy: -286.645 where: short stacking energy: -130.094 Base-Backbone interact. energy: -0.543 local terms energy: -187.847421 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -421.504451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.504451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.504451 (E_RNA) where: Base-Base interactions energy: -236.306 where: short stacking energy: -132.238 Base-Backbone interact. energy: 2.145 local terms energy: -187.342842 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -30.322 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -242.342507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.342507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.342507 (E_RNA) where: Base-Base interactions energy: -80.506 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.294 local terms energy: -161.542399 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -24.191 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: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -243.126591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.126591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.126591 (E_RNA) where: Base-Base interactions energy: -106.729 where: short stacking energy: -86.671 Base-Backbone interact. energy: -1.811 local terms energy: -134.586898 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: 11.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -224.953403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.953403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.953403 (E_RNA) where: Base-Base interactions energy: -109.748 where: short stacking energy: -61.556 Base-Backbone interact. energy: 1.721 local terms energy: -116.925605 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: 13.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -838.747317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.747317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.747317 (E_RNA) where: Base-Base interactions energy: -585.430 where: short stacking energy: -241.863 Base-Backbone interact. energy: -0.482 local terms energy: -252.835758 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -69.860 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -717.764936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.764936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.764936 (E_RNA) where: Base-Base interactions energy: -484.751 where: short stacking energy: -205.786 Base-Backbone interact. energy: -0.990 local terms energy: -232.023141 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -619.278406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.278406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.278406 (E_RNA) where: Base-Base interactions energy: -389.455 where: short stacking energy: -190.788 Base-Backbone interact. energy: -2.208 local terms energy: -227.615516 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -609.268957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.268957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.268957 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -191.624 Base-Backbone interact. energy: -0.870 local terms energy: -213.277428 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -51.745 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -540.574023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.574023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.574023 (E_RNA) where: Base-Base interactions energy: -348.358 where: short stacking energy: -156.132 Base-Backbone interact. energy: 1.271 local terms energy: -193.487650 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -463.140749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.140749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.140749 (E_RNA) where: Base-Base interactions energy: -272.829 where: short stacking energy: -132.924 Base-Backbone interact. energy: -2.249 local terms energy: -188.063107 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -402.331542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.331542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.331542 (E_RNA) where: Base-Base interactions energy: -222.809 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.679 local terms energy: -178.843596 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -243.124860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.124860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.124860 (E_RNA) where: Base-Base interactions energy: -108.023 where: short stacking energy: -64.745 Base-Backbone interact. energy: -0.999 local terms energy: -134.102975 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -209.123644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.123644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.123644 (E_RNA) where: Base-Base interactions energy: -89.164 where: short stacking energy: -78.107 Base-Backbone interact. energy: -1.604 local terms energy: -118.355008 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: 14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -211.777329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.777329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.777329 (E_RNA) where: Base-Base interactions energy: -87.549 where: short stacking energy: -67.510 Base-Backbone interact. energy: 2.036 local terms energy: -126.264956 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -828.016180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.016180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.016180 (E_RNA) where: Base-Base interactions energy: -576.607 where: short stacking energy: -241.332 Base-Backbone interact. energy: -0.790 local terms energy: -250.618679 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -68.967 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: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -717.389939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.389939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.389939 (E_RNA) where: Base-Base interactions energy: -474.954 where: short stacking energy: -228.134 Base-Backbone interact. energy: -0.951 local terms energy: -241.484691 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -626.458569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.458569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.458569 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -184.059 Base-Backbone interact. energy: -1.021 local terms energy: -219.921233 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -630.815817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.815817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.815817 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -193.912 Base-Backbone interact. energy: -0.136 local terms energy: -228.354814 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -494.521851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.521851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.521851 (E_RNA) where: Base-Base interactions energy: -315.253 where: short stacking energy: -138.818 Base-Backbone interact. energy: -1.047 local terms energy: -178.222764 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -478.510786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.510786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.510786 (E_RNA) where: Base-Base interactions energy: -291.235 where: short stacking energy: -145.594 Base-Backbone interact. energy: 3.082 local terms energy: -190.357923 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -25.531 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: 31 Temperature: 1.200000 Total energy: -379.155387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.155387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.155387 (E_RNA) where: Base-Base interactions energy: -216.028 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.274 local terms energy: -162.853723 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -226.029598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.029598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.029598 (E_RNA) where: Base-Base interactions energy: -78.613 where: short stacking energy: -60.909 Base-Backbone interact. energy: -0.684 local terms energy: -146.732767 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -224.743647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.743647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.743647 (E_RNA) where: Base-Base interactions energy: -95.286 where: short stacking energy: -75.826 Base-Backbone interact. energy: -0.636 local terms energy: -128.821130 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -1.657 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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -225.575097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.575097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.575097 (E_RNA) where: Base-Base interactions energy: -81.310 where: short stacking energy: -50.296 Base-Backbone interact. energy: -0.900 local terms energy: -143.364918 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: 8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -838.277819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.277819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.277819 (E_RNA) where: Base-Base interactions energy: -581.506 where: short stacking energy: -248.127 Base-Backbone interact. energy: 2.200 local terms energy: -258.971905 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -70.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -709.847055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.847055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.847055 (E_RNA) where: Base-Base interactions energy: -475.509 where: short stacking energy: -219.237 Base-Backbone interact. energy: 3.824 local terms energy: -238.161679 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -627.958145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.958145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.958145 (E_RNA) where: Base-Base interactions energy: -400.886 where: short stacking energy: -184.447 Base-Backbone interact. energy: 1.144 local terms energy: -228.216396 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -51.654 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -621.696821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.696821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.696821 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -169.149 Base-Backbone interact. energy: -1.635 local terms energy: -217.797155 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -48.972 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -491.602147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.602147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.602147 (E_RNA) where: Base-Base interactions energy: -293.535 where: short stacking energy: -138.720 Base-Backbone interact. energy: 2.149 local terms energy: -200.216678 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -25.464 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: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -457.919428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.919428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.919428 (E_RNA) where: Base-Base interactions energy: -268.699 where: short stacking energy: -102.204 Base-Backbone interact. energy: -3.732 local terms energy: -185.488183 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -400.644651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.644651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.644651 (E_RNA) where: Base-Base interactions energy: -215.243 where: short stacking energy: -134.597 Base-Backbone interact. energy: 0.904 local terms energy: -186.306328 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -238.801865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.801865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.801865 (E_RNA) where: Base-Base interactions energy: -88.338 where: short stacking energy: -73.445 Base-Backbone interact. energy: -0.546 local terms energy: -149.917814 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -208.492880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.492880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.492880 (E_RNA) where: Base-Base interactions energy: -76.842 where: short stacking energy: -59.717 Base-Backbone interact. energy: -0.632 local terms energy: -131.019622 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: 6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -232.358910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.358910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.358910 (E_RNA) where: Base-Base interactions energy: -105.041 where: short stacking energy: -71.530 Base-Backbone interact. energy: -0.476 local terms energy: -126.841690 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: 6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -830.346858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.346858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.346858 (E_RNA) where: Base-Base interactions energy: -577.638 where: short stacking energy: -250.379 Base-Backbone interact. energy: 0.357 local terms energy: -253.065000 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -705.002135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.002135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.002135 (E_RNA) where: Base-Base interactions energy: -462.014 where: short stacking energy: -217.327 Base-Backbone interact. energy: -0.485 local terms energy: -242.503303 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -650.150995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.150995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.150995 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -182.606 Base-Backbone interact. energy: -0.787 local terms energy: -221.037024 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -489.926744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.926744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.926744 (E_RNA) where: Base-Base interactions energy: -287.664 where: short stacking energy: -137.237 Base-Backbone interact. energy: -2.144 local terms energy: -200.118454 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -632.692696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.692696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.692696 (E_RNA) where: Base-Base interactions energy: -407.793 where: short stacking energy: -177.062 Base-Backbone interact. energy: -2.292 local terms energy: -222.607927 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -428.855149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.855149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.855149 (E_RNA) where: Base-Base interactions energy: -245.247 where: short stacking energy: -128.288 Base-Backbone interact. energy: -1.062 local terms energy: -182.546403 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -27.932 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: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -412.103239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.103239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.103239 (E_RNA) where: Base-Base interactions energy: -250.613 where: short stacking energy: -113.240 Base-Backbone interact. energy: 0.215 local terms energy: -161.705329 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -233.800275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.800275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.800275 (E_RNA) where: Base-Base interactions energy: -87.310 where: short stacking energy: -65.968 Base-Backbone interact. energy: -0.892 local terms energy: -145.598468 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: 3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -216.597903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.597903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.597903 (E_RNA) where: Base-Base interactions energy: -81.566 where: short stacking energy: -70.302 Base-Backbone interact. energy: -1.565 local terms energy: -133.467263 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -6.171 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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -203.534001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.534001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.534001 (E_RNA) where: Base-Base interactions energy: -73.410 where: short stacking energy: -52.469 Base-Backbone interact. energy: 0.555 local terms energy: -130.679359 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: 4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -848.029084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.029084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.029084 (E_RNA) where: Base-Base interactions energy: -587.077 where: short stacking energy: -261.263 Base-Backbone interact. energy: -0.223 local terms energy: -260.728334 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -75.545 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -724.510368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.510368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.510368 (E_RNA) where: Base-Base interactions energy: -479.229 where: short stacking energy: -209.595 Base-Backbone interact. energy: -0.730 local terms energy: -244.550915 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -635.966998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.966998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.966998 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -173.530 Base-Backbone interact. energy: -1.283 local terms energy: -216.779672 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -539.711101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.711101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.711101 (E_RNA) where: Base-Base interactions energy: -338.475 where: short stacking energy: -180.240 Base-Backbone interact. energy: -0.497 local terms energy: -200.738412 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.667 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -589.602212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602212 (E_RNA) where: Base-Base interactions energy: -384.253 where: short stacking energy: -159.474 Base-Backbone interact. energy: -1.692 local terms energy: -203.657226 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -440.892098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.892098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.892098 (E_RNA) where: Base-Base interactions energy: -244.867 where: short stacking energy: -131.211 Base-Backbone interact. energy: -2.738 local terms energy: -193.287282 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -463.279013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.279013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.279013 (E_RNA) where: Base-Base interactions energy: -284.434 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.590 local terms energy: -178.255561 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -245.297231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.297231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.297231 (E_RNA) where: Base-Base interactions energy: -102.031 where: short stacking energy: -65.178 Base-Backbone interact. energy: -0.952 local terms energy: -142.314530 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -31.524 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -237.050182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.050182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.050182 (E_RNA) where: Base-Base interactions energy: -90.465 where: short stacking energy: -77.202 Base-Backbone interact. energy: -1.076 local terms energy: -145.508710 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -210.371206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.371206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.371206 (E_RNA) where: Base-Base interactions energy: -68.351 where: short stacking energy: -59.640 Base-Backbone interact. energy: -0.565 local terms energy: -141.454904 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: 1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -849.237060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.237060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.237060 (E_RNA) where: Base-Base interactions energy: -582.562 where: short stacking energy: -243.382 Base-Backbone interact. energy: -0.511 local terms energy: -266.164334 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -727.647513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.647513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.647513 (E_RNA) where: Base-Base interactions energy: -485.998 where: short stacking energy: -210.628 Base-Backbone interact. energy: -2.181 local terms energy: -239.468027 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -629.085748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.085748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.085748 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -190.425 Base-Backbone interact. energy: -0.631 local terms energy: -216.718019 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -621.668180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.668180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.668180 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -190.420 Base-Backbone interact. energy: -0.973 local terms energy: -227.131440 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -59.535 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -518.256633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.256633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.256633 (E_RNA) where: Base-Base interactions energy: -310.478 where: short stacking energy: -157.344 Base-Backbone interact. energy: 0.071 local terms energy: -207.849216 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -444.845146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.845146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.845146 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -124.715 Base-Backbone interact. energy: -2.501 local terms energy: -175.369840 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -22.438 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -425.916613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.916613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.916613 (E_RNA) where: Base-Base interactions energy: -254.845 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.327 local terms energy: -170.745007 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -23.546 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -247.607259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.607259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.607259 (E_RNA) where: Base-Base interactions energy: -90.609 where: short stacking energy: -76.821 Base-Backbone interact. energy: -2.173 local terms energy: -154.824606 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -234.196053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.196053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.196053 (E_RNA) where: Base-Base interactions energy: -114.598 where: short stacking energy: -88.395 Base-Backbone interact. energy: -0.703 local terms energy: -118.894802 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -9.442 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: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -211.525175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.525175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.525175 (E_RNA) where: Base-Base interactions energy: -89.651 where: short stacking energy: -70.034 Base-Backbone interact. energy: -0.504 local terms energy: -121.369634 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -835.270706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.270706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.270706 (E_RNA) where: Base-Base interactions energy: -580.358 where: short stacking energy: -253.823 Base-Backbone interact. energy: -0.334 local terms energy: -254.578493 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -730.337879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.337879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.337879 (E_RNA) where: Base-Base interactions energy: -463.381 where: short stacking energy: -214.226 Base-Backbone interact. energy: -2.121 local terms energy: -264.835611 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -634.250335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.250335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.250335 (E_RNA) where: Base-Base interactions energy: -405.790 where: short stacking energy: -174.458 Base-Backbone interact. energy: -1.139 local terms energy: -227.321459 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -57.388 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -586.724919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.724919 (E_RNA) where: Base-Base interactions energy: -377.227 where: short stacking energy: -171.007 Base-Backbone interact. energy: 0.422 local terms energy: -209.919753 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -570.329296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.329296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.329296 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -178.279 Base-Backbone interact. energy: -0.832 local terms energy: -204.489452 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -41.681 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -430.569022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.569022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.569022 (E_RNA) where: Base-Base interactions energy: -247.296 where: short stacking energy: -121.425 Base-Backbone interact. energy: -1.393 local terms energy: -181.879718 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -21.335 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -460.457300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.457300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.457300 (E_RNA) where: Base-Base interactions energy: -298.818 where: short stacking energy: -134.812 Base-Backbone interact. energy: -0.824 local terms energy: -160.814719 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -241.631023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.631023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.631023 (E_RNA) where: Base-Base interactions energy: -83.306 where: short stacking energy: -78.499 Base-Backbone interact. energy: -0.479 local terms energy: -157.845990 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: 0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -224.037262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.037262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.037262 (E_RNA) where: Base-Base interactions energy: -82.513 where: short stacking energy: -53.221 Base-Backbone interact. energy: -0.225 local terms energy: -141.299031 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -32.852 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -193.793340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.793340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.793340 (E_RNA) where: Base-Base interactions energy: -68.124 where: short stacking energy: -52.957 Base-Backbone interact. energy: -0.119 local terms energy: -125.550440 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: 11.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -866.616060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.616060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.616060 (E_RNA) where: Base-Base interactions energy: -598.187 where: short stacking energy: -254.917 Base-Backbone interact. energy: -1.600 local terms energy: -266.829154 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -72.410 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -755.029609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.029609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.029609 (E_RNA) where: Base-Base interactions energy: -509.772 where: short stacking energy: -224.259 Base-Backbone interact. energy: -1.106 local terms energy: -244.151398 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -67.720 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -666.656604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.656604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.656604 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -191.302 Base-Backbone interact. energy: -1.258 local terms energy: -223.351199 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -574.255893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.255893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255893 (E_RNA) where: Base-Base interactions energy: -360.855 where: short stacking energy: -165.219 Base-Backbone interact. energy: 1.078 local terms energy: -214.478067 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -568.213700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.213700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213700 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.716 local terms energy: -213.781037 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -554.886088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.886088 (E_RNA) where: Base-Base interactions energy: -356.364 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.363 local terms energy: -198.158658 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -435.690881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.690881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.690881 (E_RNA) where: Base-Base interactions energy: -254.284 where: short stacking energy: -135.745 Base-Backbone interact. energy: -1.874 local terms energy: -179.532836 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -31.937 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -227.787311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.787311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.787311 (E_RNA) where: Base-Base interactions energy: -104.477 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.032 local terms energy: -123.278682 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -2.147 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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -227.914109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.914109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.914109 (E_RNA) where: Base-Base interactions energy: -71.975 where: short stacking energy: -66.199 Base-Backbone interact. energy: -0.526 local terms energy: -155.412845 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -203.832619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.832619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.832619 (E_RNA) where: Base-Base interactions energy: -71.209 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.582 local terms energy: -132.041003 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: 5.139 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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -862.644519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.644519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.644519 (E_RNA) where: Base-Base interactions energy: -595.260 where: short stacking energy: -243.533 Base-Backbone interact. energy: -0.365 local terms energy: -267.019216 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -74.941 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -758.642106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.642106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.642106 (E_RNA) where: Base-Base interactions energy: -517.848 where: short stacking energy: -221.352 Base-Backbone interact. energy: -1.180 local terms energy: -239.614093 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -59.136 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: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -604.119871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.119871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.119871 (E_RNA) where: Base-Base interactions energy: -386.278 where: short stacking energy: -190.535 Base-Backbone interact. energy: 0.596 local terms energy: -218.437645 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -660.314967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.314967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.314967 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -183.955 Base-Backbone interact. energy: 0.141 local terms energy: -217.906507 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -548.827211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.827211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.827211 (E_RNA) where: Base-Base interactions energy: -333.801 where: short stacking energy: -150.854 Base-Backbone interact. energy: 0.191 local terms energy: -215.217676 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -510.989697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.989697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989697 (E_RNA) where: Base-Base interactions energy: -317.518 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.518 local terms energy: -192.953349 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -25.160 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -360.993093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.993093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.993093 (E_RNA) where: Base-Base interactions energy: -199.065 where: short stacking energy: -110.127 Base-Backbone interact. energy: 1.792 local terms energy: -163.720115 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -223.941254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.941254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.941254 (E_RNA) where: Base-Base interactions energy: -91.713 where: short stacking energy: -76.697 Base-Backbone interact. energy: -0.268 local terms energy: -131.960281 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: 0.846 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: 38 Temperature: 1.300000 Total energy: -220.196940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.196940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.196940 (E_RNA) where: Base-Base interactions energy: -87.534 where: short stacking energy: -62.772 Base-Backbone interact. energy: -0.924 local terms energy: -131.738287 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -208.323756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.323756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.323756 (E_RNA) where: Base-Base interactions energy: -94.244 where: short stacking energy: -53.033 Base-Backbone interact. energy: -0.201 local terms energy: -113.879304 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: 5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -887.378325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.378325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.378325 (E_RNA) where: Base-Base interactions energy: -628.073 where: short stacking energy: -279.370 Base-Backbone interact. energy: -0.505 local terms energy: -258.799707 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -83.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -747.148560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.148560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.148560 (E_RNA) where: Base-Base interactions energy: -518.275 where: short stacking energy: -228.170 Base-Backbone interact. energy: -0.473 local terms energy: -228.400438 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -63.212 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: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -594.960679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.960679 (E_RNA) where: Base-Base interactions energy: -371.981 where: short stacking energy: -180.202 Base-Backbone interact. energy: -2.157 local terms energy: -220.822896 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -49.910 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -659.017095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.017095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.017095 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -186.646 Base-Backbone interact. energy: 1.288 local terms energy: -230.883200 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -44.783 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -556.650186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.650186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.650186 (E_RNA) where: Base-Base interactions energy: -380.372 where: short stacking energy: -156.243 Base-Backbone interact. energy: -1.115 local terms energy: -175.163503 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -506.417424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.417424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.417424 (E_RNA) where: Base-Base interactions energy: -304.199 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.455 local terms energy: -201.763248 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -37.934 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: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -356.705089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.705089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.705089 (E_RNA) where: Base-Base interactions energy: -176.567 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.916 local terms energy: -179.221984 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -248.162468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.162468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.162468 (E_RNA) where: Base-Base interactions energy: -100.404 where: short stacking energy: -84.490 Base-Backbone interact. energy: 1.348 local terms energy: -149.106296 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -7.501 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: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -227.738494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.738494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.738494 (E_RNA) where: Base-Base interactions energy: -85.333 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.359 local terms energy: -142.046345 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: 0.118 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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -203.049695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.049695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.049695 (E_RNA) where: Base-Base interactions energy: -78.801 where: short stacking energy: -59.549 Base-Backbone interact. energy: -0.817 local terms energy: -123.431631 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -4.480 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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -862.209682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.209682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.209682 (E_RNA) where: Base-Base interactions energy: -587.557 where: short stacking energy: -252.977 Base-Backbone interact. energy: -0.206 local terms energy: -274.446440 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -76.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -784.867508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.867508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.867508 (E_RNA) where: Base-Base interactions energy: -522.420 where: short stacking energy: -226.941 Base-Backbone interact. energy: -0.252 local terms energy: -262.196049 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -645.456977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.456977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.456977 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -183.528 Base-Backbone interact. energy: -0.830 local terms energy: -222.657916 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -574.757718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.757718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.757718 (E_RNA) where: Base-Base interactions energy: -370.609 where: short stacking energy: -180.066 Base-Backbone interact. energy: -0.059 local terms energy: -204.089373 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -609.690690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.690690 (E_RNA) where: Base-Base interactions energy: -411.791 where: short stacking energy: -186.607 Base-Backbone interact. energy: -0.924 local terms energy: -196.976299 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -547.907203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.907203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.907203 (E_RNA) where: Base-Base interactions energy: -370.154 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.350 local terms energy: -177.403841 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -343.417343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.417343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.417343 (E_RNA) where: Base-Base interactions energy: -176.406 where: short stacking energy: -98.078 Base-Backbone interact. energy: 0.604 local terms energy: -167.615740 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -238.303650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.303650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.303650 (E_RNA) where: Base-Base interactions energy: -107.874 where: short stacking energy: -80.514 Base-Backbone interact. energy: -0.690 local terms energy: -129.739142 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -203.045197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.045197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.045197 (E_RNA) where: Base-Base interactions energy: -54.642 where: short stacking energy: -47.914 Base-Backbone interact. energy: -1.215 local terms energy: -147.187706 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: 10.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -219.144361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.144361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.144361 (E_RNA) where: Base-Base interactions energy: -96.443 where: short stacking energy: -78.558 Base-Backbone interact. energy: -0.231 local terms energy: -122.470078 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: 5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -881.262859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.262859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.262859 (E_RNA) where: Base-Base interactions energy: -610.386 where: short stacking energy: -266.022 Base-Backbone interact. energy: -0.009 local terms energy: -270.867479 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -79.860 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -816.766267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.766267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.766267 (E_RNA) where: Base-Base interactions energy: -560.228 where: short stacking energy: -242.717 Base-Backbone interact. energy: -0.302 local terms energy: -256.235970 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -663.698382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.698382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.698382 (E_RNA) where: Base-Base interactions energy: -445.480 where: short stacking energy: -200.038 Base-Backbone interact. energy: -1.103 local terms energy: -217.115330 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -652.427126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.427126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.427126 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -185.585 Base-Backbone interact. energy: 0.726 local terms energy: -226.580116 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -572.786319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786319 (E_RNA) where: Base-Base interactions energy: -372.077 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.833 local terms energy: -199.876069 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -591.107606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.107606 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -177.613 Base-Backbone interact. energy: -1.047 local terms energy: -196.274103 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -360.303998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.303998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.303998 (E_RNA) where: Base-Base interactions energy: -194.201 where: short stacking energy: -104.228 Base-Backbone interact. energy: -0.539 local terms energy: -165.564074 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -252.351423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.351423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.351423 (E_RNA) where: Base-Base interactions energy: -114.160 where: short stacking energy: -76.546 Base-Backbone interact. energy: -1.131 local terms energy: -137.060621 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -214.252288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.252288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.252288 (E_RNA) where: Base-Base interactions energy: -68.948 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.099 local terms energy: -145.205750 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: 6.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -210.087559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.087559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.087559 (E_RNA) where: Base-Base interactions energy: -69.787 where: short stacking energy: -66.984 Base-Backbone interact. energy: 8.104 local terms energy: -148.404409 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -876.238451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.238451 (E_RNA) where: Base-Base interactions energy: -615.907 where: short stacking energy: -264.900 Base-Backbone interact. energy: -0.309 local terms energy: -260.022618 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -79.893 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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -824.510481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.510481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.510481 (E_RNA) where: Base-Base interactions energy: -569.937 where: short stacking energy: -251.177 Base-Backbone interact. energy: -0.321 local terms energy: -254.252708 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -669.956422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.956422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.956422 (E_RNA) where: Base-Base interactions energy: -449.225 where: short stacking energy: -212.665 Base-Backbone interact. energy: 1.001 local terms energy: -221.732755 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -629.968877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.968877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.968877 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -179.625 Base-Backbone interact. energy: 1.602 local terms energy: -197.029845 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -43.044 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -548.074402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.074402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.074402 (E_RNA) where: Base-Base interactions energy: -361.348 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.502 local terms energy: -186.224965 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -582.715333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.715333 (E_RNA) where: Base-Base interactions energy: -387.696 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.114 local terms energy: -194.905438 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -42.766 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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -375.755591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.755591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.755591 (E_RNA) where: Base-Base interactions energy: -198.543 where: short stacking energy: -89.531 Base-Backbone interact. energy: -1.681 local terms energy: -175.531178 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -18.354 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: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -244.168310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.168310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.168310 (E_RNA) where: Base-Base interactions energy: -78.342 where: short stacking energy: -72.059 Base-Backbone interact. energy: -1.072 local terms energy: -164.754488 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -233.122631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.122631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.122631 (E_RNA) where: Base-Base interactions energy: -94.423 where: short stacking energy: -61.252 Base-Backbone interact. energy: -1.022 local terms energy: -137.677577 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -205.402574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.402574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.402574 (E_RNA) where: Base-Base interactions energy: -65.513 where: short stacking energy: -62.342 Base-Backbone interact. energy: -0.422 local terms energy: -139.467876 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -873.230023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.230023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.230023 (E_RNA) where: Base-Base interactions energy: -600.039 where: short stacking energy: -260.982 Base-Backbone interact. energy: -0.247 local terms energy: -272.944237 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -81.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -799.376705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.376705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.376705 (E_RNA) where: Base-Base interactions energy: -536.533 where: short stacking energy: -220.092 Base-Backbone interact. energy: -0.347 local terms energy: -262.496663 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -67.808 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -662.861655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.861655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.861655 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -196.456 Base-Backbone interact. energy: -0.290 local terms energy: -221.667560 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -679.439713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.439713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.439713 (E_RNA) where: Base-Base interactions energy: -447.239 where: short stacking energy: -188.470 Base-Backbone interact. energy: 0.170 local terms energy: -232.371132 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -579.550862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550862 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -155.910 Base-Backbone interact. energy: 0.179 local terms energy: -185.890338 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -561.414699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414699 (E_RNA) where: Base-Base interactions energy: -349.449 where: short stacking energy: -165.878 Base-Backbone interact. energy: 1.826 local terms energy: -213.791605 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -373.983593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.983593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.983593 (E_RNA) where: Base-Base interactions energy: -192.863 where: short stacking energy: -117.971 Base-Backbone interact. energy: -1.509 local terms energy: -179.611594 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -301.398273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398273 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -83.254 Base-Backbone interact. energy: 2.299 local terms energy: -141.318555 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -216.206134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.206134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.206134 (E_RNA) where: Base-Base interactions energy: -77.625 where: short stacking energy: -55.840 Base-Backbone interact. energy: 3.454 local terms energy: -142.034857 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -219.393244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.393244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.393244 (E_RNA) where: Base-Base interactions energy: -81.479 where: short stacking energy: -56.850 Base-Backbone interact. energy: -0.350 local terms energy: -137.564411 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: 6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -879.671256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.671256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.671256 (E_RNA) where: Base-Base interactions energy: -626.043 where: short stacking energy: -278.494 Base-Backbone interact. energy: -0.457 local terms energy: -253.170990 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -78.891 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -805.237201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.237201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.237201 (E_RNA) where: Base-Base interactions energy: -540.790 where: short stacking energy: -241.515 Base-Backbone interact. energy: -0.379 local terms energy: -264.069072 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -70.495 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -632.272769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.272769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.272769 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -183.637 Base-Backbone interact. energy: 0.462 local terms energy: -214.110436 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -688.018945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.018945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.018945 (E_RNA) where: Base-Base interactions energy: -457.947 where: short stacking energy: -204.993 Base-Backbone interact. energy: -0.291 local terms energy: -229.780806 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -53.958 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: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -604.077030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.077030 (E_RNA) where: Base-Base interactions energy: -389.192 where: short stacking energy: -177.675 Base-Backbone interact. energy: 0.570 local terms energy: -215.454358 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -592.511703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511703 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.833 local terms energy: -207.620095 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -380.124747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.124747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.124747 (E_RNA) where: Base-Base interactions energy: -194.904 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.654 local terms energy: -184.566615 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -23.466 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -263.903772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.903772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.903772 (E_RNA) where: Base-Base interactions energy: -125.296 where: short stacking energy: -76.897 Base-Backbone interact. energy: -2.699 local terms energy: -135.909294 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -31.159 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: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -222.605795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.605795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.605795 (E_RNA) where: Base-Base interactions energy: -89.673 where: short stacking energy: -66.799 Base-Backbone interact. energy: 1.022 local terms energy: -133.954903 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: 1.980 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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -217.673950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.673950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.673950 (E_RNA) where: Base-Base interactions energy: -84.355 where: short stacking energy: -58.511 Base-Backbone interact. energy: -1.326 local terms energy: -131.993505 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: 10.744 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: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -879.542998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.542998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.542998 (E_RNA) where: Base-Base interactions energy: -604.983 where: short stacking energy: -268.003 Base-Backbone interact. energy: -0.564 local terms energy: -273.995498 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -84.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -812.081770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.081770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.081770 (E_RNA) where: Base-Base interactions energy: -546.618 where: short stacking energy: -238.956 Base-Backbone interact. energy: -0.076 local terms energy: -265.387780 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -71.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -647.851244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.851244 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -207.029 Base-Backbone interact. energy: 0.165 local terms energy: -223.954578 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -55.933 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -735.471194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.471194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.471194 (E_RNA) where: Base-Base interactions energy: -507.911 where: short stacking energy: -226.792 Base-Backbone interact. energy: 1.146 local terms energy: -228.705707 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -62.144 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: 45 Temperature: 1.100000 Total energy: -551.975278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.975278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975278 (E_RNA) where: Base-Base interactions energy: -362.522 where: short stacking energy: -163.035 Base-Backbone interact. energy: 1.936 local terms energy: -191.389358 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -587.872993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.872993 (E_RNA) where: Base-Base interactions energy: -387.788 where: short stacking energy: -185.583 Base-Backbone interact. energy: -0.500 local terms energy: -199.585076 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -365.500618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.500618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.500618 (E_RNA) where: Base-Base interactions energy: -196.498 where: short stacking energy: -118.896 Base-Backbone interact. energy: -0.798 local terms energy: -168.205210 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -251.850697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.850697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.850697 (E_RNA) where: Base-Base interactions energy: -102.802 where: short stacking energy: -93.761 Base-Backbone interact. energy: 1.308 local terms energy: -150.356581 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -247.634873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.634873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.634873 (E_RNA) where: Base-Base interactions energy: -110.406 where: short stacking energy: -61.679 Base-Backbone interact. energy: -0.531 local terms energy: -136.698113 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -3.893 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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -198.805907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.805907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.805907 (E_RNA) where: Base-Base interactions energy: -80.180 where: short stacking energy: -55.578 Base-Backbone interact. energy: -1.026 local terms energy: -117.600074 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: 2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -895.203718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.203718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.203718 (E_RNA) where: Base-Base interactions energy: -616.934 where: short stacking energy: -267.112 Base-Backbone interact. energy: -0.797 local terms energy: -277.472893 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -82.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -799.335641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.335641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.335641 (E_RNA) where: Base-Base interactions energy: -541.339 where: short stacking energy: -231.128 Base-Backbone interact. energy: -0.163 local terms energy: -257.833548 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -729.124592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.124592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.124592 (E_RNA) where: Base-Base interactions energy: -510.745 where: short stacking energy: -224.220 Base-Backbone interact. energy: -0.089 local terms energy: -218.290561 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -625.647271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.647271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.647271 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -189.569 Base-Backbone interact. energy: -0.468 local terms energy: -223.810622 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -636.872968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.872968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.872968 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -185.788 Base-Backbone interact. energy: -1.302 local terms energy: -226.616563 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -501.153915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.153915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.153915 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -136.866 Base-Backbone interact. energy: -1.266 local terms energy: -173.982134 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -355.729357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.729357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.729357 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -98.591 Base-Backbone interact. energy: -1.019 local terms energy: -185.482044 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -16.596 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -244.576593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.576593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.576593 (E_RNA) where: Base-Base interactions energy: -79.763 where: short stacking energy: -75.786 Base-Backbone interact. energy: -0.723 local terms energy: -164.089946 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -27.621 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: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -220.281902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.281902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.281902 (E_RNA) where: Base-Base interactions energy: -77.416 where: short stacking energy: -57.708 Base-Backbone interact. energy: -0.452 local terms energy: -142.414475 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -213.119296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.119296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.119296 (E_RNA) where: Base-Base interactions energy: -65.462 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.628 local terms energy: -147.029905 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -0.084 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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -892.014119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.014119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.014119 (E_RNA) where: Base-Base interactions energy: -616.595 where: short stacking energy: -270.515 Base-Backbone interact. energy: 3.914 local terms energy: -279.332989 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -83.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -821.590731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.590731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.590731 (E_RNA) where: Base-Base interactions energy: -580.460 where: short stacking energy: -245.728 Base-Backbone interact. energy: 1.173 local terms energy: -242.303015 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -73.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -744.322883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.322883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.322883 (E_RNA) where: Base-Base interactions energy: -520.409 where: short stacking energy: -224.373 Base-Backbone interact. energy: 1.019 local terms energy: -224.933378 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -56.904 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -655.471256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.471256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.471256 (E_RNA) where: Base-Base interactions energy: -410.777 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.530 local terms energy: -244.164402 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -54.108 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -597.091431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.091431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091431 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -162.881 Base-Backbone interact. energy: -1.801 local terms energy: -199.152634 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -427.196009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.196009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.196009 (E_RNA) where: Base-Base interactions energy: -241.098 where: short stacking energy: -121.322 Base-Backbone interact. energy: -1.150 local terms energy: -184.947844 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -20.909 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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -327.759320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.759320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.759320 (E_RNA) where: Base-Base interactions energy: -177.714 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.948 local terms energy: -149.097623 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -10.900 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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -261.101504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.101504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.101504 (E_RNA) where: Base-Base interactions energy: -114.933 where: short stacking energy: -80.900 Base-Backbone interact. energy: -0.750 local terms energy: -145.418625 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -228.571081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.571081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.571081 (E_RNA) where: Base-Base interactions energy: -84.190 where: short stacking energy: -66.570 Base-Backbone interact. energy: -0.765 local terms energy: -143.616520 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -0.477 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: 47 Temperature: 1.350000 Total energy: -211.279598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.279598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.279598 (E_RNA) where: Base-Base interactions energy: -67.059 where: short stacking energy: -49.846 Base-Backbone interact. energy: -0.915 local terms energy: -143.306155 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -20.126 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: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -899.266503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.266503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.266503 (E_RNA) where: Base-Base interactions energy: -630.535 where: short stacking energy: -269.339 Base-Backbone interact. energy: -0.168 local terms energy: -268.563053 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -80.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -814.284722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.284722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.284722 (E_RNA) where: Base-Base interactions energy: -553.314 where: short stacking energy: -234.150 Base-Backbone interact. energy: -0.601 local terms energy: -260.369633 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -68.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -734.360847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.360847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.360847 (E_RNA) where: Base-Base interactions energy: -485.864 where: short stacking energy: -206.817 Base-Backbone interact. energy: -0.289 local terms energy: -248.207537 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -54.905 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -670.615709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.615709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.615709 (E_RNA) where: Base-Base interactions energy: -470.937 where: short stacking energy: -185.180 Base-Backbone interact. energy: 0.405 local terms energy: -200.083246 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -48.668 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: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -600.453009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453009 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -173.409 Base-Backbone interact. energy: -2.202 local terms energy: -195.546157 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -449.873895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.873895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.873895 (E_RNA) where: Base-Base interactions energy: -250.824 where: short stacking energy: -131.419 Base-Backbone interact. energy: -1.208 local terms energy: -197.842091 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -375.093591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.093591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.093591 (E_RNA) where: Base-Base interactions energy: -201.542 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.225 local terms energy: -173.326382 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -317.667655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.667655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.667655 (E_RNA) where: Base-Base interactions energy: -161.326 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.792 local terms energy: -155.550140 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -210.396718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.396718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.396718 (E_RNA) where: Base-Base interactions energy: -68.898 where: short stacking energy: -65.987 Base-Backbone interact. energy: -0.490 local terms energy: -141.008570 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -18.370 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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -204.022639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.022639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.022639 (E_RNA) where: Base-Base interactions energy: -62.664 where: short stacking energy: -44.524 Base-Backbone interact. energy: 6.067 local terms energy: -147.425459 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: 3.329 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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -881.448101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.448101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.448101 (E_RNA) where: Base-Base interactions energy: -624.999 where: short stacking energy: -257.268 Base-Backbone interact. energy: -1.993 local terms energy: -254.455697 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -75.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -807.861033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.861033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.861033 (E_RNA) where: Base-Base interactions energy: -560.197 where: short stacking energy: -248.502 Base-Backbone interact. energy: -0.849 local terms energy: -246.815099 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -735.211717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.211717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.211717 (E_RNA) where: Base-Base interactions energy: -507.457 where: short stacking energy: -210.496 Base-Backbone interact. energy: 1.970 local terms energy: -229.724601 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -680.345351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.345351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.345351 (E_RNA) where: Base-Base interactions energy: -457.162 where: short stacking energy: -210.775 Base-Backbone interact. energy: -0.117 local terms energy: -223.066458 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -61.668 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: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -606.289266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.289266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.289266 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.080 local terms energy: -217.319425 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -50.071 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -466.030867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.030867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.030867 (E_RNA) where: Base-Base interactions energy: -280.335 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.849 local terms energy: -184.847275 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -441.907835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.907835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.907835 (E_RNA) where: Base-Base interactions energy: -256.896 where: short stacking energy: -139.624 Base-Backbone interact. energy: -2.712 local terms energy: -182.299797 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -30.559 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -347.703058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.703058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.703058 (E_RNA) where: Base-Base interactions energy: -186.620 where: short stacking energy: -96.235 Base-Backbone interact. energy: -0.679 local terms energy: -160.403701 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -14.837 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -223.178936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.178936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.178936 (E_RNA) where: Base-Base interactions energy: -96.636 where: short stacking energy: -63.510 Base-Backbone interact. energy: -0.363 local terms energy: -126.179853 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -1.153 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -208.997594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.997594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.997594 (E_RNA) where: Base-Base interactions energy: -88.379 where: short stacking energy: -74.937 Base-Backbone interact. energy: 1.003 local terms energy: -121.621061 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -879.719464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.719464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.719464 (E_RNA) where: Base-Base interactions energy: -608.383 where: short stacking energy: -267.462 Base-Backbone interact. energy: -0.486 local terms energy: -270.849996 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -80.556 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: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -841.428049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.428049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.428049 (E_RNA) where: Base-Base interactions energy: -580.587 where: short stacking energy: -255.758 Base-Backbone interact. energy: -0.114 local terms energy: -260.727146 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -78.297 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -712.835142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.835142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.835142 (E_RNA) where: Base-Base interactions energy: -481.469 where: short stacking energy: -196.376 Base-Backbone interact. energy: -0.400 local terms energy: -230.966873 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -730.110155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.110155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.110155 (E_RNA) where: Base-Base interactions energy: -487.954 where: short stacking energy: -207.350 Base-Backbone interact. energy: 2.701 local terms energy: -244.857207 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -54.350 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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -573.814965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814965 (E_RNA) where: Base-Base interactions energy: -371.206 where: short stacking energy: -174.772 Base-Backbone interact. energy: -1.150 local terms energy: -201.458683 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -469.332906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.332906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.332906 (E_RNA) where: Base-Base interactions energy: -275.660 where: short stacking energy: -129.078 Base-Backbone interact. energy: -2.835 local terms energy: -190.838099 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -451.106776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.106776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.106776 (E_RNA) where: Base-Base interactions energy: -278.305 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.903 local terms energy: -171.898567 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -419.646115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.646115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.646115 (E_RNA) where: Base-Base interactions energy: -258.510 where: short stacking energy: -131.047 Base-Backbone interact. energy: -0.877 local terms energy: -160.259216 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -223.257002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.257002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.257002 (E_RNA) where: Base-Base interactions energy: -85.581 where: short stacking energy: -78.668 Base-Backbone interact. energy: -0.456 local terms energy: -137.219426 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: 4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -224.138445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.138445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.138445 (E_RNA) where: Base-Base interactions energy: -92.942 where: short stacking energy: -61.589 Base-Backbone interact. energy: 0.928 local terms energy: -132.123905 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -883.903752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.903752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.903752 (E_RNA) where: Base-Base interactions energy: -611.377 where: short stacking energy: -270.654 Base-Backbone interact. energy: -0.882 local terms energy: -271.644538 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -82.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -832.675509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.675509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.675509 (E_RNA) where: Base-Base interactions energy: -595.004 where: short stacking energy: -257.581 Base-Backbone interact. energy: -0.224 local terms energy: -237.447280 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -69.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -736.621985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.621985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.621985 (E_RNA) where: Base-Base interactions energy: -509.351 where: short stacking energy: -202.553 Base-Backbone interact. energy: 1.048 local terms energy: -228.318704 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -713.141182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.141182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.141182 (E_RNA) where: Base-Base interactions energy: -481.499 where: short stacking energy: -207.194 Base-Backbone interact. energy: 2.539 local terms energy: -234.181149 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -582.321168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.321168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.321168 (E_RNA) where: Base-Base interactions energy: -365.649 where: short stacking energy: -162.655 Base-Backbone interact. energy: 0.553 local terms energy: -217.224860 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -465.705858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.705858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.705858 (E_RNA) where: Base-Base interactions energy: -284.742 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.887 local terms energy: -180.076479 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -29.596 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: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -429.847385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.847385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.847385 (E_RNA) where: Base-Base interactions energy: -249.410 where: short stacking energy: -116.565 Base-Backbone interact. energy: -1.701 local terms energy: -178.736782 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -19.818 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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -429.058763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.058763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.058763 (E_RNA) where: Base-Base interactions energy: -260.414 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.362 local terms energy: -168.282813 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -22.807 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -223.719562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.719562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.719562 (E_RNA) where: Base-Base interactions energy: -90.104 where: short stacking energy: -81.572 Base-Backbone interact. energy: 3.188 local terms energy: -136.803837 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -1.052 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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -205.590647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.590647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.590647 (E_RNA) where: Base-Base interactions energy: -75.333 where: short stacking energy: -68.095 Base-Backbone interact. energy: -0.687 local terms energy: -129.570759 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: 6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -890.277065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.277065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.277065 (E_RNA) where: Base-Base interactions energy: -617.318 where: short stacking energy: -266.050 Base-Backbone interact. energy: -0.570 local terms energy: -272.389126 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -75.021 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -847.380878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.380878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.380878 (E_RNA) where: Base-Base interactions energy: -585.725 where: short stacking energy: -246.156 Base-Backbone interact. energy: -0.519 local terms energy: -261.136740 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -75.161 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -729.709536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.709536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.709536 (E_RNA) where: Base-Base interactions energy: -493.275 where: short stacking energy: -211.765 Base-Backbone interact. energy: -0.956 local terms energy: -235.478288 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -60.689 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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -710.794963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.794963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.794963 (E_RNA) where: Base-Base interactions energy: -480.965 where: short stacking energy: -219.708 Base-Backbone interact. energy: -1.099 local terms energy: -228.730301 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -55.533 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -599.816501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.816501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816501 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -176.887 Base-Backbone interact. energy: -0.970 local terms energy: -210.663479 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -434.550840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.550840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.550840 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -117.064 Base-Backbone interact. energy: -0.743 local terms energy: -183.627943 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -25.259 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: 52 Temperature: 1.200000 Total energy: -474.654884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.654884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.654884 (E_RNA) where: Base-Base interactions energy: -317.038 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.237 local terms energy: -157.379371 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -398.239376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.239376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.239376 (E_RNA) where: Base-Base interactions energy: -235.680 where: short stacking energy: -122.800 Base-Backbone interact. energy: 2.503 local terms energy: -165.062890 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -210.459765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.459765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.459765 (E_RNA) where: Base-Base interactions energy: -70.042 where: short stacking energy: -56.031 Base-Backbone interact. energy: -2.077 local terms energy: -138.340757 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: 6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -305.019160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.019160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.019160 (E_RNA) where: Base-Base interactions energy: -171.154 where: short stacking energy: -93.988 Base-Backbone interact. energy: 0.353 local terms energy: -134.218817 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -912.129519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.129519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.129519 (E_RNA) where: Base-Base interactions energy: -630.340 where: short stacking energy: -287.312 Base-Backbone interact. energy: -0.054 local terms energy: -281.735936 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -86.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -813.599698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.599698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.599698 (E_RNA) where: Base-Base interactions energy: -553.282 where: short stacking energy: -225.402 Base-Backbone interact. energy: -1.695 local terms energy: -258.622599 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -757.127023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.127023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.127023 (E_RNA) where: Base-Base interactions energy: -515.203 where: short stacking energy: -218.974 Base-Backbone interact. energy: -0.326 local terms energy: -241.598051 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -703.369988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.369988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.369988 (E_RNA) where: Base-Base interactions energy: -480.789 where: short stacking energy: -209.207 Base-Backbone interact. energy: -0.548 local terms energy: -222.032585 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -55.555 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -587.635895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.635895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635895 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -180.506 Base-Backbone interact. energy: 0.075 local terms energy: -192.637573 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -514.570293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.570293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570293 (E_RNA) where: Base-Base interactions energy: -327.104 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.546 local terms energy: -186.920027 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -422.599666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.599666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.599666 (E_RNA) where: Base-Base interactions energy: -230.511 where: short stacking energy: -125.684 Base-Backbone interact. energy: 0.679 local terms energy: -192.768152 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -29.881 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -380.145412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.145412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.145412 (E_RNA) where: Base-Base interactions energy: -191.291 where: short stacking energy: -108.008 Base-Backbone interact. energy: -0.574 local terms energy: -188.280369 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -208.899113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.899113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.899113 (E_RNA) where: Base-Base interactions energy: -80.046 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.096 local terms energy: -128.757863 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.908 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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -292.734970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.734970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.734970 (E_RNA) where: Base-Base interactions energy: -159.163 where: short stacking energy: -80.286 Base-Backbone interact. energy: -0.385 local terms energy: -133.186848 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -894.220729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.220729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.220729 (E_RNA) where: Base-Base interactions energy: -622.101 where: short stacking energy: -269.559 Base-Backbone interact. energy: -0.287 local terms energy: -271.832927 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -80.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -824.787769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.787769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.787769 (E_RNA) where: Base-Base interactions energy: -569.390 where: short stacking energy: -247.325 Base-Backbone interact. energy: -0.697 local terms energy: -254.700763 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -74.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -776.573559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.573559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.573559 (E_RNA) where: Base-Base interactions energy: -532.439 where: short stacking energy: -224.471 Base-Backbone interact. energy: -0.114 local terms energy: -244.021095 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -55.122 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -713.278970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.278970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.278970 (E_RNA) where: Base-Base interactions energy: -474.433 where: short stacking energy: -203.234 Base-Backbone interact. energy: -1.466 local terms energy: -237.379981 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -583.668185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668185 (E_RNA) where: Base-Base interactions energy: -353.738 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.600 local terms energy: -229.330023 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -46.968 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -558.765610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.765610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765610 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -167.237 Base-Backbone interact. energy: -1.065 local terms energy: -196.541278 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -350.159238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.159238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.159238 (E_RNA) where: Base-Base interactions energy: -205.167 where: short stacking energy: -116.508 Base-Backbone interact. energy: 1.641 local terms energy: -146.633081 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -260.979874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.979874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.979874 (E_RNA) where: Base-Base interactions energy: -128.952 where: short stacking energy: -62.371 Base-Backbone interact. energy: 0.083 local terms energy: -132.110044 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -343.712304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.712304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.712304 (E_RNA) where: Base-Base interactions energy: -185.865 where: short stacking energy: -100.531 Base-Backbone interact. energy: 1.878 local terms energy: -159.724761 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -196.300804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.300804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.300804 (E_RNA) where: Base-Base interactions energy: -68.646 where: short stacking energy: -56.836 Base-Backbone interact. energy: 0.447 local terms energy: -128.101622 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: 7.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -895.855857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.855857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.855857 (E_RNA) where: Base-Base interactions energy: -631.929 where: short stacking energy: -265.845 Base-Backbone interact. energy: 0.583 local terms energy: -264.509714 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -82.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -864.521106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.521106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.521106 (E_RNA) where: Base-Base interactions energy: -607.747 where: short stacking energy: -245.643 Base-Backbone interact. energy: -0.661 local terms energy: -256.112587 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -72.842 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -788.637705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.637705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.637705 (E_RNA) where: Base-Base interactions energy: -544.964 where: short stacking energy: -230.555 Base-Backbone interact. energy: -0.479 local terms energy: -243.194301 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -61.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -706.809049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.809049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.809049 (E_RNA) where: Base-Base interactions energy: -478.991 where: short stacking energy: -198.415 Base-Backbone interact. energy: -1.726 local terms energy: -226.092630 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -52.325 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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -582.419484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419484 (E_RNA) where: Base-Base interactions energy: -376.309 where: short stacking energy: -180.994 Base-Backbone interact. energy: -0.643 local terms energy: -205.467792 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -45.331 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -597.109293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.109293 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -171.365 Base-Backbone interact. energy: 0.551 local terms energy: -205.383343 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -330.137960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.137960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.137960 (E_RNA) where: Base-Base interactions energy: -186.561 where: short stacking energy: -98.538 Base-Backbone interact. energy: 6.451 local terms energy: -150.028226 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -401.475722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.475722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.475722 (E_RNA) where: Base-Base interactions energy: -256.900 where: short stacking energy: -93.489 Base-Backbone interact. energy: -1.367 local terms energy: -143.208710 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -217.803160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.803160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.803160 (E_RNA) where: Base-Base interactions energy: -82.607 where: short stacking energy: -55.968 Base-Backbone interact. energy: 2.567 local terms energy: -137.763248 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: 14.086 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: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -197.141790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.141790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.141790 (E_RNA) where: Base-Base interactions energy: -64.517 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.680 local terms energy: -131.945197 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: 4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -878.754645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.754645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.754645 (E_RNA) where: Base-Base interactions energy: -606.388 where: short stacking energy: -254.549 Base-Backbone interact. energy: -0.092 local terms energy: -272.273746 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -891.968372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.968372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.968372 (E_RNA) where: Base-Base interactions energy: -628.336 where: short stacking energy: -264.400 Base-Backbone interact. energy: 0.041 local terms energy: -263.673664 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -76.135 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -774.789982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.789982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.789982 (E_RNA) where: Base-Base interactions energy: -530.233 where: short stacking energy: -219.886 Base-Backbone interact. energy: 0.355 local terms energy: -244.912228 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -66.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -735.209921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.209921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.209921 (E_RNA) where: Base-Base interactions energy: -499.805 where: short stacking energy: -216.515 Base-Backbone interact. energy: -0.177 local terms energy: -235.228486 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -646.516920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.516920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.516920 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -197.785 Base-Backbone interact. energy: -0.961 local terms energy: -217.809944 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -55.410 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -537.243045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.243045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.243045 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -154.681 Base-Backbone interact. energy: 0.455 local terms energy: -196.557343 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -456.197900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.197900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.197900 (E_RNA) where: Base-Base interactions energy: -280.178 where: short stacking energy: -129.192 Base-Backbone interact. energy: 1.064 local terms energy: -177.083189 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -310.924792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.924792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.924792 (E_RNA) where: Base-Base interactions energy: -155.497 where: short stacking energy: -93.989 Base-Backbone interact. energy: 1.885 local terms energy: -157.311972 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -17.637 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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -215.982094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.982094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.982094 (E_RNA) where: Base-Base interactions energy: -80.741 where: short stacking energy: -64.224 Base-Backbone interact. energy: -0.659 local terms energy: -134.581807 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: 5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -220.380723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.380723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.380723 (E_RNA) where: Base-Base interactions energy: -87.846 where: short stacking energy: -73.503 Base-Backbone interact. energy: -3.681 local terms energy: -128.853613 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -871.033229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.033229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.033229 (E_RNA) where: Base-Base interactions energy: -605.503 where: short stacking energy: -251.968 Base-Backbone interact. energy: -0.058 local terms energy: -265.472533 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -45.425 tors. eta vs tors. theta energy: -69.957 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -899.014156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.014156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.014156 (E_RNA) where: Base-Base interactions energy: -635.228 where: short stacking energy: -265.174 Base-Backbone interact. energy: -0.015 local terms energy: -263.771570 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -79.340 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -762.950008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.950008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.950008 (E_RNA) where: Base-Base interactions energy: -521.874 where: short stacking energy: -217.849 Base-Backbone interact. energy: -0.934 local terms energy: -240.141693 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -62.450 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -737.045880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.045880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.045880 (E_RNA) where: Base-Base interactions energy: -511.289 where: short stacking energy: -218.272 Base-Backbone interact. energy: 0.064 local terms energy: -225.821006 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -60.851 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: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -644.590384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.590384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.590384 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.607 local terms energy: -226.397616 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -535.196792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.196792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.196792 (E_RNA) where: Base-Base interactions energy: -344.049 where: short stacking energy: -157.335 Base-Backbone interact. energy: 2.001 local terms energy: -193.148671 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -493.002370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.002370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.002370 (E_RNA) where: Base-Base interactions energy: -325.766 where: short stacking energy: -142.180 Base-Backbone interact. energy: 3.851 local terms energy: -171.086953 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -343.325222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.325222 (E_RNA) where: Base-Base interactions energy: -165.606 where: short stacking energy: -93.036 Base-Backbone interact. energy: 1.363 local terms energy: -179.082643 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -17.979 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -273.194186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.194186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.194186 (E_RNA) where: Base-Base interactions energy: -124.503 where: short stacking energy: -70.287 Base-Backbone interact. energy: -2.757 local terms energy: -145.934282 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -207.754539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.754539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.754539 (E_RNA) where: Base-Base interactions energy: -74.692 where: short stacking energy: -60.201 Base-Backbone interact. energy: -0.709 local terms energy: -132.353512 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -0.306 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: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -904.735972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.735972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.735972 (E_RNA) where: Base-Base interactions energy: -635.461 where: short stacking energy: -269.359 Base-Backbone interact. energy: -0.087 local terms energy: -269.187318 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -82.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -839.298617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.298617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.298617 (E_RNA) where: Base-Base interactions energy: -593.422 where: short stacking energy: -237.175 Base-Backbone interact. energy: 0.052 local terms energy: -245.928305 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -68.365 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -788.730531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.730531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.730531 (E_RNA) where: Base-Base interactions energy: -557.426 where: short stacking energy: -236.326 Base-Backbone interact. energy: 0.648 local terms energy: -231.951959 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -67.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -756.488078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.488078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.488078 (E_RNA) where: Base-Base interactions energy: -515.307 where: short stacking energy: -231.943 Base-Backbone interact. energy: 0.657 local terms energy: -241.838108 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -62.958 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -591.182222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.182222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182222 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.483 local terms energy: -212.428990 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -532.792966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.792966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.792966 (E_RNA) where: Base-Base interactions energy: -330.140 where: short stacking energy: -157.508 Base-Backbone interact. energy: -1.337 local terms energy: -201.316009 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -526.432712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.432712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.432712 (E_RNA) where: Base-Base interactions energy: -343.680 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.686 local terms energy: -182.066310 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -26.476 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -302.181750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.181750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.181750 (E_RNA) where: Base-Base interactions energy: -171.275 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.403 local terms energy: -130.503957 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -217.370527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.370527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.370527 (E_RNA) where: Base-Base interactions energy: -66.096 where: short stacking energy: -61.520 Base-Backbone interact. energy: -0.464 local terms energy: -150.810036 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -188.617330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.617330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.617330 (E_RNA) where: Base-Base interactions energy: -54.792 where: short stacking energy: -37.654 Base-Backbone interact. energy: 1.256 local terms energy: -135.082027 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: 13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -905.153677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.153677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.153677 (E_RNA) where: Base-Base interactions energy: -637.210 where: short stacking energy: -270.375 Base-Backbone interact. energy: -0.389 local terms energy: -267.555138 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -80.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -847.092494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.092494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.092494 (E_RNA) where: Base-Base interactions energy: -599.469 where: short stacking energy: -242.782 Base-Backbone interact. energy: -0.619 local terms energy: -247.004538 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -801.628283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.628283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.628283 (E_RNA) where: Base-Base interactions energy: -573.874 where: short stacking energy: -248.429 Base-Backbone interact. energy: -0.206 local terms energy: -227.548232 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -736.414827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.414827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.414827 (E_RNA) where: Base-Base interactions energy: -507.373 where: short stacking energy: -220.696 Base-Backbone interact. energy: -0.319 local terms energy: -228.722631 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -61.633 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: 59 Temperature: 1.100000 Total energy: -598.320466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320466 (E_RNA) where: Base-Base interactions energy: -386.939 where: short stacking energy: -187.278 Base-Backbone interact. energy: 0.154 local terms energy: -211.535998 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -45.822 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -566.718189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.718189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718189 (E_RNA) where: Base-Base interactions energy: -373.885 where: short stacking energy: -177.211 Base-Backbone interact. energy: 0.683 local terms energy: -193.515993 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -527.786737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.786737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.786737 (E_RNA) where: Base-Base interactions energy: -335.215 where: short stacking energy: -166.933 Base-Backbone interact. energy: 0.177 local terms energy: -192.748311 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -300.106265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.106265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.106265 (E_RNA) where: Base-Base interactions energy: -146.785 where: short stacking energy: -84.240 Base-Backbone interact. energy: -1.153 local terms energy: -152.168463 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -227.807996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.807996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.807996 (E_RNA) where: Base-Base interactions energy: -99.518 where: short stacking energy: -85.532 Base-Backbone interact. energy: 5.998 local terms energy: -134.288094 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -198.891641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.891641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.891641 (E_RNA) where: Base-Base interactions energy: -58.163 where: short stacking energy: -52.635 Base-Backbone interact. energy: -1.536 local terms energy: -139.192158 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -915.615465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.615465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.615465 (E_RNA) where: Base-Base interactions energy: -628.884 where: short stacking energy: -272.618 Base-Backbone interact. energy: -0.472 local terms energy: -286.259389 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -88.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -847.802978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.802978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.802978 (E_RNA) where: Base-Base interactions energy: -581.962 where: short stacking energy: -241.530 Base-Backbone interact. energy: -0.636 local terms energy: -265.205373 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -72.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -786.533443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.533443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.533443 (E_RNA) where: Base-Base interactions energy: -530.954 where: short stacking energy: -232.769 Base-Backbone interact. energy: -0.236 local terms energy: -255.343609 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -72.623 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: 60 Temperature: 1.050000 Total energy: -758.469362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.469362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.469362 (E_RNA) where: Base-Base interactions energy: -519.222 where: short stacking energy: -204.610 Base-Backbone interact. energy: -0.777 local terms energy: -238.470065 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -56.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -626.144778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.144778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.144778 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -198.683 Base-Backbone interact. energy: -0.327 local terms energy: -219.371026 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -616.866244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.866244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.866244 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -174.484 Base-Backbone interact. energy: 1.225 local terms energy: -216.157579 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -461.495628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.495628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.495628 (E_RNA) where: Base-Base interactions energy: -299.223 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.306 local terms energy: -161.967445 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -26.409 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -265.015376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.015376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.015376 (E_RNA) where: Base-Base interactions energy: -126.310 where: short stacking energy: -57.922 Base-Backbone interact. energy: 1.198 local terms energy: -139.902565 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: 19.191 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: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -242.437079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.437079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.437079 (E_RNA) where: Base-Base interactions energy: -75.655 where: short stacking energy: -60.622 Base-Backbone interact. energy: -1.257 local terms energy: -165.524975 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -9.714 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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -217.684053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.684053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.684053 (E_RNA) where: Base-Base interactions energy: -87.439 where: short stacking energy: -61.795 Base-Backbone interact. energy: -0.346 local terms energy: -129.898790 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -901.753608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.753608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.753608 (E_RNA) where: Base-Base interactions energy: -630.643 where: short stacking energy: -271.355 Base-Backbone interact. energy: -0.005 local terms energy: -271.105435 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -87.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -880.312227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.312227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.312227 (E_RNA) where: Base-Base interactions energy: -612.884 where: short stacking energy: -258.446 Base-Backbone interact. energy: -0.757 local terms energy: -266.671585 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -783.290296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.290296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.290296 (E_RNA) where: Base-Base interactions energy: -548.489 where: short stacking energy: -232.200 Base-Backbone interact. energy: 0.573 local terms energy: -235.373661 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -65.138 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: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -760.501621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.501621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.501621 (E_RNA) where: Base-Base interactions energy: -520.730 where: short stacking energy: -230.517 Base-Backbone interact. energy: -1.557 local terms energy: -238.214133 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -70.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -624.307582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.307582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.307582 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -183.865 Base-Backbone interact. energy: -0.878 local terms energy: -213.866010 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -621.734095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.734095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.734095 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -205.453 Base-Backbone interact. energy: -0.367 local terms energy: -185.078923 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -475.616051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.616051 (E_RNA) where: Base-Base interactions energy: -283.038 where: short stacking energy: -131.613 Base-Backbone interact. energy: -1.556 local terms energy: -191.021671 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -235.618994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.618994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.618994 (E_RNA) where: Base-Base interactions energy: -105.618 where: short stacking energy: -89.051 Base-Backbone interact. energy: 2.123 local terms energy: -132.124664 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -289.404132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.404132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.404132 (E_RNA) where: Base-Base interactions energy: -131.945 where: short stacking energy: -69.472 Base-Backbone interact. energy: -2.724 local terms energy: -154.735731 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -254.866968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.866968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.866968 (E_RNA) where: Base-Base interactions energy: -144.908 where: short stacking energy: -63.306 Base-Backbone interact. energy: -0.711 local terms energy: -109.247712 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: 3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -918.311962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.311962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.311962 (E_RNA) where: Base-Base interactions energy: -644.098 where: short stacking energy: -281.162 Base-Backbone interact. energy: -0.104 local terms energy: -274.110795 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -87.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -871.817137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.817137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.817137 (E_RNA) where: Base-Base interactions energy: -608.692 where: short stacking energy: -259.085 Base-Backbone interact. energy: -0.196 local terms energy: -262.928896 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -76.367 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -748.673105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.673105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.673105 (E_RNA) where: Base-Base interactions energy: -521.025 where: short stacking energy: -219.494 Base-Backbone interact. energy: -0.655 local terms energy: -226.993794 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -52.442 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -741.741183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.741183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.741183 (E_RNA) where: Base-Base interactions energy: -507.661 where: short stacking energy: -217.570 Base-Backbone interact. energy: -0.250 local terms energy: -233.830184 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -605.281320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281320 (E_RNA) where: Base-Base interactions energy: -405.703 where: short stacking energy: -180.050 Base-Backbone interact. energy: -0.649 local terms energy: -198.929776 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -39.539 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -606.790377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.790377 (E_RNA) where: Base-Base interactions energy: -407.684 where: short stacking energy: -180.655 Base-Backbone interact. energy: -0.655 local terms energy: -198.450792 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -485.015825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.015825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.015825 (E_RNA) where: Base-Base interactions energy: -310.362 where: short stacking energy: -143.898 Base-Backbone interact. energy: 5.161 local terms energy: -179.813928 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -29.432 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -235.082624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.082624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.082624 (E_RNA) where: Base-Base interactions energy: -103.136 where: short stacking energy: -66.741 Base-Backbone interact. energy: -0.765 local terms energy: -131.181617 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -327.406020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.406020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.406020 (E_RNA) where: Base-Base interactions energy: -169.678 where: short stacking energy: -92.294 Base-Backbone interact. energy: -1.180 local terms energy: -156.547994 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -262.819108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.819108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.819108 (E_RNA) where: Base-Base interactions energy: -122.358 where: short stacking energy: -67.990 Base-Backbone interact. energy: 0.638 local terms energy: -141.098861 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -928.004225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.004225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.004225 (E_RNA) where: Base-Base interactions energy: -637.936 where: short stacking energy: -282.678 Base-Backbone interact. energy: -0.798 local terms energy: -289.270166 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -89.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -869.333730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.333730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.333730 (E_RNA) where: Base-Base interactions energy: -614.885 where: short stacking energy: -258.216 Base-Backbone interact. energy: -0.003 local terms energy: -254.445906 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -73.068 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -762.455962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.455962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.455962 (E_RNA) where: Base-Base interactions energy: -514.327 where: short stacking energy: -232.862 Base-Backbone interact. energy: -0.085 local terms energy: -248.043579 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -72.460 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -741.524051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.524051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.524051 (E_RNA) where: Base-Base interactions energy: -510.565 where: short stacking energy: -209.824 Base-Backbone interact. energy: 0.267 local terms energy: -231.226572 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -58.248 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -665.052787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.052787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.052787 (E_RNA) where: Base-Base interactions energy: -452.288 where: short stacking energy: -199.290 Base-Backbone interact. energy: -1.314 local terms energy: -211.451019 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -624.658471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.658471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.658471 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.511 local terms energy: -205.512818 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -37.138 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -474.894299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.894299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.894299 (E_RNA) where: Base-Base interactions energy: -297.453 where: short stacking energy: -131.856 Base-Backbone interact. energy: 1.198 local terms energy: -178.639256 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -341.963948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.963948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.963948 (E_RNA) where: Base-Base interactions energy: -185.656 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.382 local terms energy: -155.925583 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -235.671632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.671632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.671632 (E_RNA) where: Base-Base interactions energy: -109.642 where: short stacking energy: -75.806 Base-Backbone interact. energy: -0.444 local terms energy: -125.585221 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: 2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -219.993337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.993337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.993337 (E_RNA) where: Base-Base interactions energy: -83.563 where: short stacking energy: -75.816 Base-Backbone interact. energy: -1.613 local terms energy: -134.817813 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -4.324 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -875.879614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.879614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.879614 (E_RNA) where: Base-Base interactions energy: -616.268 where: short stacking energy: -250.569 Base-Backbone interact. energy: -0.223 local terms energy: -259.388961 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -70.032 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: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -912.888320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.888320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.888320 (E_RNA) where: Base-Base interactions energy: -641.846 where: short stacking energy: -267.797 Base-Backbone interact. energy: -0.019 local terms energy: -271.023471 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -81.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -799.330084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.330084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.330084 (E_RNA) where: Base-Base interactions energy: -543.033 where: short stacking energy: -244.992 Base-Backbone interact. energy: 0.062 local terms energy: -256.359362 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -75.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -754.445361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.445361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.445361 (E_RNA) where: Base-Base interactions energy: -518.060 where: short stacking energy: -213.265 Base-Backbone interact. energy: -0.332 local terms energy: -236.053546 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -55.156 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -702.348525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.348525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.348525 (E_RNA) where: Base-Base interactions energy: -482.912 where: short stacking energy: -196.817 Base-Backbone interact. energy: -0.079 local terms energy: -219.357942 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -48.359 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -645.030004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.030004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.030004 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -191.355 Base-Backbone interact. energy: -1.213 local terms energy: -214.989992 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -504.613139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.613139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.613139 (E_RNA) where: Base-Base interactions energy: -314.234 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.988 local terms energy: -189.391083 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -385.342264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.342264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.342264 (E_RNA) where: Base-Base interactions energy: -228.627 where: short stacking energy: -101.088 Base-Backbone interact. energy: -1.527 local terms energy: -155.188949 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -14.189 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -291.970982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.970982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.970982 (E_RNA) where: Base-Base interactions energy: -148.225 where: short stacking energy: -78.800 Base-Backbone interact. energy: -0.470 local terms energy: -143.276350 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -6.853 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -203.901658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.901658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.901658 (E_RNA) where: Base-Base interactions energy: -62.653 where: short stacking energy: -56.121 Base-Backbone interact. energy: -0.255 local terms energy: -140.992760 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -3.400 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -873.155787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.155787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.155787 (E_RNA) where: Base-Base interactions energy: -616.235 where: short stacking energy: -252.745 Base-Backbone interact. energy: 0.130 local terms energy: -257.050365 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -73.571 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: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -879.009300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.009300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.009300 (E_RNA) where: Base-Base interactions energy: -623.361 where: short stacking energy: -255.803 Base-Backbone interact. energy: -0.490 local terms energy: -255.158255 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -77.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -814.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.353481 (E_RNA) where: Base-Base interactions energy: -550.924 where: short stacking energy: -246.209 Base-Backbone interact. energy: -0.304 local terms energy: -263.124876 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -75.401 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -752.059659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.059659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.059659 (E_RNA) where: Base-Base interactions energy: -525.580 where: short stacking energy: -215.508 Base-Backbone interact. energy: -0.361 local terms energy: -226.118800 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -727.158719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.158719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.158719 (E_RNA) where: Base-Base interactions energy: -514.908 where: short stacking energy: -198.558 Base-Backbone interact. energy: -0.507 local terms energy: -211.743045 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -674.735327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.735327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.735327 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -188.898 Base-Backbone interact. energy: -0.294 local terms energy: -229.735944 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -486.950175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.950175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.950175 (E_RNA) where: Base-Base interactions energy: -300.700 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.172 local terms energy: -186.077953 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -27.062 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -407.695576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.695576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.695576 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -126.148 Base-Backbone interact. energy: -0.937 local terms energy: -174.171657 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -233.734785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.734785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.734785 (E_RNA) where: Base-Base interactions energy: -92.426 where: short stacking energy: -61.821 Base-Backbone interact. energy: -1.381 local terms energy: -139.927523 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -208.760106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.760106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.760106 (E_RNA) where: Base-Base interactions energy: -74.055 where: short stacking energy: -68.640 Base-Backbone interact. energy: -1.988 local terms energy: -132.717439 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: 1.448 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -914.050995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.050995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.050995 (E_RNA) where: Base-Base interactions energy: -641.917 where: short stacking energy: -260.362 Base-Backbone interact. energy: -0.510 local terms energy: -271.624753 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -78.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -887.296202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.296202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.296202 (E_RNA) where: Base-Base interactions energy: -610.521 where: short stacking energy: -264.018 Base-Backbone interact. energy: -0.099 local terms energy: -276.676503 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -80.654 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: 66 Temperature: 1.000000 Total energy: -772.231332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.231332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.231332 (E_RNA) where: Base-Base interactions energy: -535.231 where: short stacking energy: -217.787 Base-Backbone interact. energy: -0.918 local terms energy: -236.082677 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -52.970 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -791.062082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.062082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.062082 (E_RNA) where: Base-Base interactions energy: -541.269 where: short stacking energy: -225.687 Base-Backbone interact. energy: -1.307 local terms energy: -248.485947 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -70.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -679.107909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.107909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.107909 (E_RNA) where: Base-Base interactions energy: -470.845 where: short stacking energy: -197.676 Base-Backbone interact. energy: -0.790 local terms energy: -207.473210 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -46.461 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -665.360084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.360084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.360084 (E_RNA) where: Base-Base interactions energy: -443.225 where: short stacking energy: -192.591 Base-Backbone interact. energy: 0.840 local terms energy: -222.975038 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -491.515951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.515951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.515951 (E_RNA) where: Base-Base interactions energy: -307.549 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.793 local terms energy: -183.173632 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -438.613277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.613277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.613277 (E_RNA) where: Base-Base interactions energy: -266.165 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.533 local terms energy: -171.914971 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -210.879477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.879477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.879477 (E_RNA) where: Base-Base interactions energy: -79.454 where: short stacking energy: -47.185 Base-Backbone interact. energy: 3.442 local terms energy: -134.868276 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: 4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -215.894245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.894245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.894245 (E_RNA) where: Base-Base interactions energy: -73.069 where: short stacking energy: -65.186 Base-Backbone interact. energy: -0.937 local terms energy: -141.888501 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -893.835308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.835308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.835308 (E_RNA) where: Base-Base interactions energy: -618.454 where: short stacking energy: -255.569 Base-Backbone interact. energy: -0.045 local terms energy: -275.336169 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -76.965 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -889.139375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.139375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.139375 (E_RNA) where: Base-Base interactions energy: -622.947 where: short stacking energy: -255.973 Base-Backbone interact. energy: -0.734 local terms energy: -265.458539 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -77.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -786.496659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.496659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.496659 (E_RNA) where: Base-Base interactions energy: -532.169 where: short stacking energy: -224.751 Base-Backbone interact. energy: -1.288 local terms energy: -253.039014 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -776.604576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.604576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.604576 (E_RNA) where: Base-Base interactions energy: -525.933 where: short stacking energy: -223.819 Base-Backbone interact. energy: -1.035 local terms energy: -249.636723 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -65.409 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -688.795869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.795869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.795869 (E_RNA) where: Base-Base interactions energy: -468.388 where: short stacking energy: -183.222 Base-Backbone interact. energy: -0.167 local terms energy: -220.241844 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -685.532709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.532709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.532709 (E_RNA) where: Base-Base interactions energy: -484.609 where: short stacking energy: -209.483 Base-Backbone interact. energy: -0.910 local terms energy: -200.013245 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -477.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.106340 (E_RNA) where: Base-Base interactions energy: -300.079 where: short stacking energy: -136.502 Base-Backbone interact. energy: -1.461 local terms energy: -175.566729 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -440.572497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.572497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.572497 (E_RNA) where: Base-Base interactions energy: -271.031 where: short stacking energy: -108.162 Base-Backbone interact. energy: 0.074 local terms energy: -169.616131 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -30.936 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -222.316374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.316374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.316374 (E_RNA) where: Base-Base interactions energy: -103.162 where: short stacking energy: -54.789 Base-Backbone interact. energy: -1.356 local terms energy: -117.798675 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: 7.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -208.559897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.559897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.559897 (E_RNA) where: Base-Base interactions energy: -79.155 where: short stacking energy: -52.760 Base-Backbone interact. energy: -0.891 local terms energy: -128.513492 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: 4.328 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -896.796884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.796884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.796884 (E_RNA) where: Base-Base interactions energy: -629.406 where: short stacking energy: -252.512 Base-Backbone interact. energy: -0.319 local terms energy: -267.071573 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -897.171506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.171506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.171506 (E_RNA) where: Base-Base interactions energy: -639.622 where: short stacking energy: -266.108 Base-Backbone interact. energy: 1.214 local terms energy: -258.763749 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -77.386 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -797.197355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.197355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.197355 (E_RNA) where: Base-Base interactions energy: -569.376 where: short stacking energy: -233.688 Base-Backbone interact. energy: -0.295 local terms energy: -227.526410 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -756.591140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.591140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.591140 (E_RNA) where: Base-Base interactions energy: -511.770 where: short stacking energy: -223.014 Base-Backbone interact. energy: -1.647 local terms energy: -243.173485 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -63.198 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -730.419327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.419327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.419327 (E_RNA) where: Base-Base interactions energy: -508.684 where: short stacking energy: -220.018 Base-Backbone interact. energy: -0.258 local terms energy: -221.477086 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -60.308 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: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -710.976016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.976016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.976016 (E_RNA) where: Base-Base interactions energy: -496.988 where: short stacking energy: -210.717 Base-Backbone interact. energy: -0.277 local terms energy: -213.710320 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -451.540413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.540413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.540413 (E_RNA) where: Base-Base interactions energy: -265.016 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.739 local terms energy: -185.785986 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -486.651739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.651739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.651739 (E_RNA) where: Base-Base interactions energy: -312.856 where: short stacking energy: -157.019 Base-Backbone interact. energy: -1.072 local terms energy: -172.723570 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -23.854 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -227.559850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.559850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.559850 (E_RNA) where: Base-Base interactions energy: -80.911 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.359 local terms energy: -146.289597 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: 0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -193.571100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.571100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.571100 (E_RNA) where: Base-Base interactions energy: -73.818 where: short stacking energy: -56.249 Base-Backbone interact. energy: 1.468 local terms energy: -121.222002 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: 5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -916.123931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.123931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.123931 (E_RNA) where: Base-Base interactions energy: -645.878 where: short stacking energy: -280.931 Base-Backbone interact. energy: -0.029 local terms energy: -270.216348 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -81.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -885.225056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.225056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.225056 (E_RNA) where: Base-Base interactions energy: -623.542 where: short stacking energy: -260.020 Base-Backbone interact. energy: -1.486 local terms energy: -260.196965 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -76.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -807.172336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.172336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.172336 (E_RNA) where: Base-Base interactions energy: -568.410 where: short stacking energy: -256.875 Base-Backbone interact. energy: -0.499 local terms energy: -238.263684 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -772.466455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.466455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.466455 (E_RNA) where: Base-Base interactions energy: -522.490 where: short stacking energy: -214.810 Base-Backbone interact. energy: -0.423 local terms energy: -249.553054 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -71.076 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -736.521958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.521958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.521958 (E_RNA) where: Base-Base interactions energy: -498.138 where: short stacking energy: -210.321 Base-Backbone interact. energy: -0.219 local terms energy: -238.164387 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -737.657413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.657413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.657413 (E_RNA) where: Base-Base interactions energy: -518.185 where: short stacking energy: -220.261 Base-Backbone interact. energy: 4.163 local terms energy: -223.635822 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -66.329 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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -464.799665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.799665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.799665 (E_RNA) where: Base-Base interactions energy: -300.540 where: short stacking energy: -140.805 Base-Backbone interact. energy: 0.084 local terms energy: -164.344329 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -503.161000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.161000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.161000 (E_RNA) where: Base-Base interactions energy: -319.887 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.538 local terms energy: -182.736626 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -223.258873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.258873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.258873 (E_RNA) where: Base-Base interactions energy: -72.948 where: short stacking energy: -66.095 Base-Backbone interact. energy: -0.406 local terms energy: -149.905382 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -5.440 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: 69 Temperature: 1.350000 Total energy: -207.504033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.504033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.504033 (E_RNA) where: Base-Base interactions energy: -78.676 where: short stacking energy: -52.804 Base-Backbone interact. energy: -0.213 local terms energy: -128.615420 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -8.818 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -921.383794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.383794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.383794 (E_RNA) where: Base-Base interactions energy: -632.206 where: short stacking energy: -279.507 Base-Backbone interact. energy: -0.702 local terms energy: -288.475281 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -87.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -907.869995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.869995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.869995 (E_RNA) where: Base-Base interactions energy: -641.675 where: short stacking energy: -273.895 Base-Backbone interact. energy: -0.095 local terms energy: -266.099987 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -83.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -812.426543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.426543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.426543 (E_RNA) where: Base-Base interactions energy: -557.520 where: short stacking energy: -250.394 Base-Backbone interact. energy: -0.886 local terms energy: -254.020658 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -74.024 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: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -770.695096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.695096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.695096 (E_RNA) where: Base-Base interactions energy: -548.524 where: short stacking energy: -244.274 Base-Backbone interact. energy: -0.903 local terms energy: -221.268263 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -67.916 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -748.943429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.943429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.943429 (E_RNA) where: Base-Base interactions energy: -530.013 where: short stacking energy: -214.744 Base-Backbone interact. energy: 0.848 local terms energy: -219.778545 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -58.627 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -733.452456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.452456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.452456 (E_RNA) where: Base-Base interactions energy: -498.562 where: short stacking energy: -209.288 Base-Backbone interact. energy: -1.430 local terms energy: -233.460885 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -520.550368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.550368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.550368 (E_RNA) where: Base-Base interactions energy: -311.268 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.679 local terms energy: -208.602819 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -475.761332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.761332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.761332 (E_RNA) where: Base-Base interactions energy: -297.945 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.339 local terms energy: -177.477371 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -29.740 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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -211.963131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.963131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.963131 (E_RNA) where: Base-Base interactions energy: -60.224 where: short stacking energy: -55.280 Base-Backbone interact. energy: -1.479 local terms energy: -150.259906 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -0.588 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: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -196.720725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.720725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.720725 (E_RNA) where: Base-Base interactions energy: -61.596 where: short stacking energy: -54.890 Base-Backbone interact. energy: -0.723 local terms energy: -134.401757 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: 9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -914.174357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.174357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.174357 (E_RNA) where: Base-Base interactions energy: -632.719 where: short stacking energy: -271.102 Base-Backbone interact. energy: -1.348 local terms energy: -280.108075 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -79.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -908.592641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.592641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.592641 (E_RNA) where: Base-Base interactions energy: -640.009 where: short stacking energy: -276.081 Base-Backbone interact. energy: -0.368 local terms energy: -268.215472 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -806.667894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.667894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.667894 (E_RNA) where: Base-Base interactions energy: -549.453 where: short stacking energy: -237.667 Base-Backbone interact. energy: -0.247 local terms energy: -256.967743 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -72.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -764.517746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.517746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.517746 (E_RNA) where: Base-Base interactions energy: -519.496 where: short stacking energy: -207.381 Base-Backbone interact. energy: -1.072 local terms energy: -243.949482 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -53.009 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: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -735.028975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.028975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.028975 (E_RNA) where: Base-Base interactions energy: -512.836 where: short stacking energy: -208.541 Base-Backbone interact. energy: -1.032 local terms energy: -221.161226 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -722.030650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.030650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.030650 (E_RNA) where: Base-Base interactions energy: -500.656 where: short stacking energy: -212.724 Base-Backbone interact. energy: 0.852 local terms energy: -222.227003 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -523.613210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.613210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.613210 (E_RNA) where: Base-Base interactions energy: -353.378 where: short stacking energy: -168.251 Base-Backbone interact. energy: 1.381 local terms energy: -171.616140 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -39.813 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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -461.738665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.738665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.738665 (E_RNA) where: Base-Base interactions energy: -295.905 where: short stacking energy: -128.545 Base-Backbone interact. energy: -0.487 local terms energy: -165.346381 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -195.150172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.150172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.150172 (E_RNA) where: Base-Base interactions energy: -68.922 where: short stacking energy: -42.045 Base-Backbone interact. energy: -2.264 local terms energy: -123.964550 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: 13.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -205.761065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.761065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.761065 (E_RNA) where: Base-Base interactions energy: -49.500 where: short stacking energy: -48.392 Base-Backbone interact. energy: -1.149 local terms energy: -155.112083 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -917.980914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.980914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.980914 (E_RNA) where: Base-Base interactions energy: -637.089 where: short stacking energy: -261.787 Base-Backbone interact. energy: -0.567 local terms energy: -280.325118 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -82.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -888.521360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.521360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.521360 (E_RNA) where: Base-Base interactions energy: -609.921 where: short stacking energy: -266.418 Base-Backbone interact. energy: -0.331 local terms energy: -278.268924 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -81.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -808.541597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.541597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.541597 (E_RNA) where: Base-Base interactions energy: -545.634 where: short stacking energy: -237.471 Base-Backbone interact. energy: -1.189 local terms energy: -261.718340 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -68.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -783.213965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.213965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.213965 (E_RNA) where: Base-Base interactions energy: -534.363 where: short stacking energy: -241.151 Base-Backbone interact. energy: -1.415 local terms energy: -247.435822 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -733.347432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.347432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.347432 (E_RNA) where: Base-Base interactions energy: -504.147 where: short stacking energy: -208.562 Base-Backbone interact. energy: -0.182 local terms energy: -229.018328 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -714.471465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.471465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.471465 (E_RNA) where: Base-Base interactions energy: -498.843 where: short stacking energy: -201.422 Base-Backbone interact. energy: -0.097 local terms energy: -215.530835 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -537.892289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.892289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.892289 (E_RNA) where: Base-Base interactions energy: -340.856 where: short stacking energy: -142.414 Base-Backbone interact. energy: -1.661 local terms energy: -195.375270 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -482.523820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.523820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.523820 (E_RNA) where: Base-Base interactions energy: -300.399 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.432 local terms energy: -181.693378 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -217.248918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.248918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.248918 (E_RNA) where: Base-Base interactions energy: -77.003 where: short stacking energy: -60.840 Base-Backbone interact. energy: -0.808 local terms energy: -139.437622 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -192.385224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.385224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.385224 (E_RNA) where: Base-Base interactions energy: -44.466 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.573 local terms energy: -147.346261 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: 11.661 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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -923.172112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.172112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.172112 (E_RNA) where: Base-Base interactions energy: -634.568 where: short stacking energy: -270.875 Base-Backbone interact. energy: 0.216 local terms energy: -288.820101 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -85.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -866.868678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.868678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.868678 (E_RNA) where: Base-Base interactions energy: -607.762 where: short stacking energy: -246.468 Base-Backbone interact. energy: 1.255 local terms energy: -260.360901 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -815.265955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.265955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.265955 (E_RNA) where: Base-Base interactions energy: -566.292 where: short stacking energy: -230.667 Base-Backbone interact. energy: -0.870 local terms energy: -248.104005 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -69.710 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -772.380146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.380146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.380146 (E_RNA) where: Base-Base interactions energy: -538.483 where: short stacking energy: -235.520 Base-Backbone interact. energy: -0.003 local terms energy: -233.894410 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -756.487455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.487455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.487455 (E_RNA) where: Base-Base interactions energy: -518.044 where: short stacking energy: -226.803 Base-Backbone interact. energy: -0.904 local terms energy: -237.539653 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -65.585 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -713.979325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.979325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.979325 (E_RNA) where: Base-Base interactions energy: -485.065 where: short stacking energy: -195.832 Base-Backbone interact. energy: 1.432 local terms energy: -230.345699 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -60.715 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -580.322841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.322841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.322841 (E_RNA) where: Base-Base interactions energy: -384.733 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.121 local terms energy: -195.468116 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -424.149938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.149938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.149938 (E_RNA) where: Base-Base interactions energy: -264.218 where: short stacking energy: -116.366 Base-Backbone interact. energy: 3.324 local terms energy: -163.256650 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -208.742841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.742841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.742841 (E_RNA) where: Base-Base interactions energy: -78.567 where: short stacking energy: -62.719 Base-Backbone interact. energy: -0.446 local terms energy: -129.730650 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: 6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -193.549934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.549934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.549934 (E_RNA) where: Base-Base interactions energy: -38.593 where: short stacking energy: -34.770 Base-Backbone interact. energy: 1.680 local terms energy: -156.636645 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: 9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -889.420148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.420148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.420148 (E_RNA) where: Base-Base interactions energy: -614.234 where: short stacking energy: -254.364 Base-Backbone interact. energy: -0.375 local terms energy: -274.810822 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -80.266 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -894.837434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.837434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.837434 (E_RNA) where: Base-Base interactions energy: -627.755 where: short stacking energy: -275.207 Base-Backbone interact. energy: 2.002 local terms energy: -269.083891 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -82.070 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: 74 Temperature: 1.000000 Total energy: -823.964241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.964241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.964241 (E_RNA) where: Base-Base interactions energy: -569.888 where: short stacking energy: -246.032 Base-Backbone interact. energy: -0.145 local terms energy: -253.930682 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -71.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -765.514147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.514147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.514147 (E_RNA) where: Base-Base interactions energy: -526.201 where: short stacking energy: -228.575 Base-Backbone interact. energy: -0.069 local terms energy: -239.244459 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -67.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -775.999336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.999336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.999336 (E_RNA) where: Base-Base interactions energy: -533.010 where: short stacking energy: -231.893 Base-Backbone interact. energy: -0.924 local terms energy: -242.065280 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -698.528304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.528304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.528304 (E_RNA) where: Base-Base interactions energy: -490.241 where: short stacking energy: -194.953 Base-Backbone interact. energy: -0.846 local terms energy: -207.440927 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -631.691539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.691539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.691539 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -183.286 Base-Backbone interact. energy: -0.376 local terms energy: -210.130124 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -41.840 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -480.953716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.953716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.953716 (E_RNA) where: Base-Base interactions energy: -303.187 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.334 local terms energy: -177.432152 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -24.379 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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -239.586196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.586196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.586196 (E_RNA) where: Base-Base interactions energy: -83.639 where: short stacking energy: -63.997 Base-Backbone interact. energy: 2.119 local terms energy: -158.067139 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -216.924711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.924711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.924711 (E_RNA) where: Base-Base interactions energy: -96.184 where: short stacking energy: -46.584 Base-Backbone interact. energy: -0.384 local terms energy: -120.357142 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: 11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -887.597848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.597848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.597848 (E_RNA) where: Base-Base interactions energy: -626.613 where: short stacking energy: -259.401 Base-Backbone interact. energy: -0.692 local terms energy: -260.292280 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -77.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -906.435489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.435489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.435489 (E_RNA) where: Base-Base interactions energy: -644.425 where: short stacking energy: -272.371 Base-Backbone interact. energy: -0.330 local terms energy: -261.680225 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -822.634505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.634505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.634505 (E_RNA) where: Base-Base interactions energy: -561.273 where: short stacking energy: -240.013 Base-Backbone interact. energy: -1.534 local terms energy: -259.827918 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -70.414 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -754.881545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.881545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.881545 (E_RNA) where: Base-Base interactions energy: -521.202 where: short stacking energy: -226.291 Base-Backbone interact. energy: 2.505 local terms energy: -236.184988 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -58.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -744.205056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.205056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.205056 (E_RNA) where: Base-Base interactions energy: -501.953 where: short stacking energy: -214.766 Base-Backbone interact. energy: -0.598 local terms energy: -241.654816 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -60.574 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -701.431007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.431007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.431007 (E_RNA) where: Base-Base interactions energy: -479.788 where: short stacking energy: -199.594 Base-Backbone interact. energy: -0.367 local terms energy: -221.275428 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -57.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -682.874615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.874615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.874615 (E_RNA) where: Base-Base interactions energy: -471.487 where: short stacking energy: -197.877 Base-Backbone interact. energy: -0.844 local terms energy: -210.544062 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -425.318689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.318689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.318689 (E_RNA) where: Base-Base interactions energy: -249.001 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.659 local terms energy: -175.659516 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -225.574182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.574182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.574182 (E_RNA) where: Base-Base interactions energy: -90.625 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.665 local terms energy: -134.284097 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -213.724067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.724067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.724067 (E_RNA) where: Base-Base interactions energy: -78.373 where: short stacking energy: -43.619 Base-Backbone interact. energy: 0.014 local terms energy: -135.364803 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: 8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -932.636313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.636313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.636313 (E_RNA) where: Base-Base interactions energy: -649.717 where: short stacking energy: -284.133 Base-Backbone interact. energy: -0.017 local terms energy: -282.902421 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -87.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -897.901100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.901100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.901100 (E_RNA) where: Base-Base interactions energy: -631.952 where: short stacking energy: -270.606 Base-Backbone interact. energy: -0.017 local terms energy: -265.931943 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -80.839 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -838.061205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.061205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.061205 (E_RNA) where: Base-Base interactions energy: -579.099 where: short stacking energy: -251.614 Base-Backbone interact. energy: -1.589 local terms energy: -257.373162 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -775.927044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.927044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.927044 (E_RNA) where: Base-Base interactions energy: -514.659 where: short stacking energy: -224.726 Base-Backbone interact. energy: -0.635 local terms energy: -260.633121 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -67.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -755.199424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.199424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.199424 (E_RNA) where: Base-Base interactions energy: -519.986 where: short stacking energy: -225.355 Base-Backbone interact. energy: -0.431 local terms energy: -234.783249 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -65.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -735.227403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.227403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.227403 (E_RNA) where: Base-Base interactions energy: -508.671 where: short stacking energy: -212.016 Base-Backbone interact. energy: -0.875 local terms energy: -225.680774 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -702.203161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.203161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.203161 (E_RNA) where: Base-Base interactions energy: -491.999 where: short stacking energy: -202.521 Base-Backbone interact. energy: -0.673 local terms energy: -209.530487 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -59.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -447.653619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.653619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.653619 (E_RNA) where: Base-Base interactions energy: -268.828 where: short stacking energy: -116.261 Base-Backbone interact. energy: -0.696 local terms energy: -178.129434 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -23.337 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: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -223.280370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.280370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.280370 (E_RNA) where: Base-Base interactions energy: -83.382 where: short stacking energy: -66.162 Base-Backbone interact. energy: 0.601 local terms energy: -140.498380 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -190.723650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.723650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.723650 (E_RNA) where: Base-Base interactions energy: -60.121 where: short stacking energy: -50.112 Base-Backbone interact. energy: 0.714 local terms energy: -131.316939 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: 8.466 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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -919.672018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.672018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.672018 (E_RNA) where: Base-Base interactions energy: -646.462 where: short stacking energy: -283.505 Base-Backbone interact. energy: -0.022 local terms energy: -273.188836 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -90.091 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -891.928023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.928023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.928023 (E_RNA) where: Base-Base interactions energy: -633.779 where: short stacking energy: -264.448 Base-Backbone interact. energy: -0.156 local terms energy: -257.992615 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -83.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -856.563958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.563958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.563958 (E_RNA) where: Base-Base interactions energy: -588.544 where: short stacking energy: -256.156 Base-Backbone interact. energy: 0.320 local terms energy: -268.339709 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -75.072 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -777.831124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.831124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.831124 (E_RNA) where: Base-Base interactions energy: -538.277 where: short stacking energy: -236.640 Base-Backbone interact. energy: -0.267 local terms energy: -239.286730 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -752.242095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.242095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.242095 (E_RNA) where: Base-Base interactions energy: -528.260 where: short stacking energy: -231.302 Base-Backbone interact. energy: -0.142 local terms energy: -223.840159 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -729.747842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.747842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.747842 (E_RNA) where: Base-Base interactions energy: -504.620 where: short stacking energy: -209.262 Base-Backbone interact. energy: -0.497 local terms energy: -224.630989 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -719.305438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.305438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.305438 (E_RNA) where: Base-Base interactions energy: -494.195 where: short stacking energy: -207.192 Base-Backbone interact. energy: -0.142 local terms energy: -224.969095 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -59.341 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: 77 Temperature: 1.250000 Total energy: -445.775383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.775383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.775383 (E_RNA) where: Base-Base interactions energy: -267.897 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.440 local terms energy: -177.438404 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -239.379078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.379078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.379078 (E_RNA) where: Base-Base interactions energy: -108.089 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.235 local terms energy: -131.054908 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: 3.921 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -202.592783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.592783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.592783 (E_RNA) where: Base-Base interactions energy: -66.061 where: short stacking energy: -59.410 Base-Backbone interact. energy: -0.237 local terms energy: -136.295301 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -931.545172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.545172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.545172 (E_RNA) where: Base-Base interactions energy: -655.944 where: short stacking energy: -285.527 Base-Backbone interact. energy: -0.044 local terms energy: -275.557282 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -87.412 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -889.857902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.857902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.857902 (E_RNA) where: Base-Base interactions energy: -628.410 where: short stacking energy: -255.001 Base-Backbone interact. energy: -0.636 local terms energy: -260.812239 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -79.282 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: 78 Temperature: 1.000000 Total energy: -831.572296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.572296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.572296 (E_RNA) where: Base-Base interactions energy: -577.450 where: short stacking energy: -241.794 Base-Backbone interact. energy: -1.248 local terms energy: -252.874359 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -67.985 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -767.641466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.641466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.641466 (E_RNA) where: Base-Base interactions energy: -529.351 where: short stacking energy: -236.487 Base-Backbone interact. energy: -0.214 local terms energy: -238.076192 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -748.871194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.871194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.871194 (E_RNA) where: Base-Base interactions energy: -519.020 where: short stacking energy: -219.396 Base-Backbone interact. energy: -0.092 local terms energy: -229.758332 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -715.783463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.783463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.783463 (E_RNA) where: Base-Base interactions energy: -492.179 where: short stacking energy: -212.749 Base-Backbone interact. energy: -1.017 local terms energy: -222.587717 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -57.533 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -714.740521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.740521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.740521 (E_RNA) where: Base-Base interactions energy: -485.635 where: short stacking energy: -195.546 Base-Backbone interact. energy: -0.942 local terms energy: -228.163219 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -49.527 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: 78 Temperature: 1.250000 Total energy: -448.409572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.409572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.409572 (E_RNA) where: Base-Base interactions energy: -282.922 where: short stacking energy: -130.347 Base-Backbone interact. energy: -1.467 local terms energy: -164.020344 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -293.710183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.710183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.710183 (E_RNA) where: Base-Base interactions energy: -156.698 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.569 local terms energy: -136.442869 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -225.826162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.826162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.826162 (E_RNA) where: Base-Base interactions energy: -88.079 where: short stacking energy: -62.736 Base-Backbone interact. energy: -1.176 local terms energy: -136.570435 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -2.481 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: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -923.802108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.802108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.802108 (E_RNA) where: Base-Base interactions energy: -640.618 where: short stacking energy: -280.092 Base-Backbone interact. energy: -0.022 local terms energy: -283.162164 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -82.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -875.582358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.582358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.582358 (E_RNA) where: Base-Base interactions energy: -603.406 where: short stacking energy: -254.286 Base-Backbone interact. energy: -0.353 local terms energy: -271.823199 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -72.038 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -852.687021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.687021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.687021 (E_RNA) where: Base-Base interactions energy: -585.743 where: short stacking energy: -239.609 Base-Backbone interact. energy: 0.152 local terms energy: -267.096290 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -72.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -755.263004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.263004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.263004 (E_RNA) where: Base-Base interactions energy: -519.284 where: short stacking energy: -221.237 Base-Backbone interact. energy: -0.616 local terms energy: -235.362337 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -731.431886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.431886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.431886 (E_RNA) where: Base-Base interactions energy: -509.915 where: short stacking energy: -212.885 Base-Backbone interact. energy: -0.292 local terms energy: -221.225048 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -756.811291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.811291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.811291 (E_RNA) where: Base-Base interactions energy: -524.319 where: short stacking energy: -220.882 Base-Backbone interact. energy: -0.374 local terms energy: -232.118612 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -703.635410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.635410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.635410 (E_RNA) where: Base-Base interactions energy: -488.581 where: short stacking energy: -190.690 Base-Backbone interact. energy: -0.485 local terms energy: -214.569053 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -395.045895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.045895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.045895 (E_RNA) where: Base-Base interactions energy: -203.232 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.457 local terms energy: -191.356187 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -335.851599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.851599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.851599 (E_RNA) where: Base-Base interactions energy: -190.475 where: short stacking energy: -92.179 Base-Backbone interact. energy: 1.721 local terms energy: -147.096721 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -200.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.165408 (E_RNA) where: Base-Base interactions energy: -67.159 where: short stacking energy: -66.096 Base-Backbone interact. energy: -1.079 local terms energy: -131.926964 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -1.845 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -926.100259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.100259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.100259 (E_RNA) where: Base-Base interactions energy: -640.627 where: short stacking energy: -283.925 Base-Backbone interact. energy: -0.077 local terms energy: -285.396620 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -88.425 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: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -872.012212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.012212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.012212 (E_RNA) where: Base-Base interactions energy: -614.004 where: short stacking energy: -269.212 Base-Backbone interact. energy: 2.281 local terms energy: -260.288763 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -82.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -880.295931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.295931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.295931 (E_RNA) where: Base-Base interactions energy: -622.517 where: short stacking energy: -264.240 Base-Backbone interact. energy: -0.030 local terms energy: -257.748781 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -80.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -740.337296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.337296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.337296 (E_RNA) where: Base-Base interactions energy: -521.625 where: short stacking energy: -226.274 Base-Backbone interact. energy: 0.009 local terms energy: -218.721776 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -736.167591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.167591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.167591 (E_RNA) where: Base-Base interactions energy: -511.698 where: short stacking energy: -213.838 Base-Backbone interact. energy: -0.305 local terms energy: -224.164956 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -730.077863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.077863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.077863 (E_RNA) where: Base-Base interactions energy: -510.396 where: short stacking energy: -219.407 Base-Backbone interact. energy: -0.208 local terms energy: -219.473324 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -710.026178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.026178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.026178 (E_RNA) where: Base-Base interactions energy: -493.247 where: short stacking energy: -205.094 Base-Backbone interact. energy: -0.115 local terms energy: -216.664247 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -384.322339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.322339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.322339 (E_RNA) where: Base-Base interactions energy: -217.481 where: short stacking energy: -114.725 Base-Backbone interact. energy: -1.276 local terms energy: -165.565216 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -25.943 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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -354.880590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.880590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.880590 (E_RNA) where: Base-Base interactions energy: -184.068 where: short stacking energy: -85.991 Base-Backbone interact. energy: 0.001 local terms energy: -170.814421 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -8.344 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -220.804318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.804318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.804318 (E_RNA) where: Base-Base interactions energy: -74.561 where: short stacking energy: -59.527 Base-Backbone interact. energy: 5.138 local terms energy: -151.380759 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -915.967173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.967173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.967173 (E_RNA) where: Base-Base interactions energy: -640.770 where: short stacking energy: -283.567 Base-Backbone interact. energy: 0.734 local terms energy: -275.931064 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -83.091 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -893.445704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.445704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.445704 (E_RNA) where: Base-Base interactions energy: -631.093 where: short stacking energy: -273.232 Base-Backbone interact. energy: -0.098 local terms energy: -262.255081 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -82.438 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -850.781130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.781130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.781130 (E_RNA) where: Base-Base interactions energy: -586.467 where: short stacking energy: -250.562 Base-Backbone interact. energy: -0.141 local terms energy: -264.172337 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -756.563026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.563026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.563026 (E_RNA) where: Base-Base interactions energy: -532.694 where: short stacking energy: -220.890 Base-Backbone interact. energy: 0.310 local terms energy: -224.179806 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -752.916350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.916350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.916350 (E_RNA) where: Base-Base interactions energy: -521.699 where: short stacking energy: -211.342 Base-Backbone interact. energy: 1.558 local terms energy: -232.774464 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -62.244 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -728.888378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.888378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.888378 (E_RNA) where: Base-Base interactions energy: -512.257 where: short stacking energy: -217.339 Base-Backbone interact. energy: 3.052 local terms energy: -219.682635 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -708.765026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.765026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.765026 (E_RNA) where: Base-Base interactions energy: -496.302 where: short stacking energy: -199.279 Base-Backbone interact. energy: -0.547 local terms energy: -211.916202 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -399.751503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.751503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.751503 (E_RNA) where: Base-Base interactions energy: -217.433 where: short stacking energy: -104.129 Base-Backbone interact. energy: 0.495 local terms energy: -182.813058 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -380.139343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.139343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.139343 (E_RNA) where: Base-Base interactions energy: -212.935 where: short stacking energy: -101.795 Base-Backbone interact. energy: 0.045 local terms energy: -167.250075 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -190.111559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.111559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.111559 (E_RNA) where: Base-Base interactions energy: -56.503 where: short stacking energy: -50.772 Base-Backbone interact. energy: 1.279 local terms energy: -134.887562 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: 7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -916.476564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.476564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.476564 (E_RNA) where: Base-Base interactions energy: -637.623 where: short stacking energy: -271.484 Base-Backbone interact. energy: -0.054 local terms energy: -278.799282 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -81.669 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -899.091762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.091762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.091762 (E_RNA) where: Base-Base interactions energy: -632.645 where: short stacking energy: -277.841 Base-Backbone interact. energy: 1.141 local terms energy: -267.587338 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -79.991 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: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -847.672620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.672620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.672620 (E_RNA) where: Base-Base interactions energy: -590.977 where: short stacking energy: -241.979 Base-Backbone interact. energy: -0.934 local terms energy: -255.761218 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -777.149080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.149080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.149080 (E_RNA) where: Base-Base interactions energy: -539.645 where: short stacking energy: -210.713 Base-Backbone interact. energy: -1.623 local terms energy: -235.880427 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -761.437877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.437877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.437877 (E_RNA) where: Base-Base interactions energy: -542.823 where: short stacking energy: -225.348 Base-Backbone interact. energy: -0.762 local terms energy: -217.853060 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -67.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -732.509392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.509392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.509392 (E_RNA) where: Base-Base interactions energy: -505.973 where: short stacking energy: -214.116 Base-Backbone interact. energy: -0.416 local terms energy: -226.120893 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -59.993 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: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -713.629209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.629209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.629209 (E_RNA) where: Base-Base interactions energy: -492.460 where: short stacking energy: -204.751 Base-Backbone interact. energy: -0.667 local terms energy: -220.502462 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -55.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -327.235791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.235791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.235791 (E_RNA) where: Base-Base interactions energy: -164.073 where: short stacking energy: -83.479 Base-Backbone interact. energy: 0.944 local terms energy: -164.106906 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -374.923223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.923223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.923223 (E_RNA) where: Base-Base interactions energy: -213.687 where: short stacking energy: -94.455 Base-Backbone interact. energy: -1.480 local terms energy: -159.755920 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -227.331102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.331102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.331102 (E_RNA) where: Base-Base interactions energy: -86.926 where: short stacking energy: -75.982 Base-Backbone interact. energy: 0.515 local terms energy: -140.920333 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -908.346535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.346535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.346535 (E_RNA) where: Base-Base interactions energy: -631.929 where: short stacking energy: -270.802 Base-Backbone interact. energy: -0.734 local terms energy: -275.683292 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -82.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -896.304738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.304738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.304738 (E_RNA) where: Base-Base interactions energy: -631.229 where: short stacking energy: -259.453 Base-Backbone interact. energy: 0.497 local terms energy: -265.572512 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -74.900 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: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -863.049646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.049646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.049646 (E_RNA) where: Base-Base interactions energy: -596.647 where: short stacking energy: -257.550 Base-Backbone interact. energy: 0.312 local terms energy: -266.714523 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -81.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -803.046730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.046730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.046730 (E_RNA) where: Base-Base interactions energy: -554.025 where: short stacking energy: -245.928 Base-Backbone interact. energy: -0.215 local terms energy: -248.806544 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -70.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -777.309100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.309100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.309100 (E_RNA) where: Base-Base interactions energy: -525.084 where: short stacking energy: -217.252 Base-Backbone interact. energy: -1.685 local terms energy: -250.539965 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -68.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -735.398959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.398959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.398959 (E_RNA) where: Base-Base interactions energy: -493.117 where: short stacking energy: -208.835 Base-Backbone interact. energy: 0.334 local terms energy: -242.616832 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -699.246102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.246102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.246102 (E_RNA) where: Base-Base interactions energy: -484.953 where: short stacking energy: -197.204 Base-Backbone interact. energy: -0.003 local terms energy: -214.290649 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -341.941414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.941414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.941414 (E_RNA) where: Base-Base interactions energy: -172.920 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.176 local terms energy: -168.845409 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -420.384056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.384056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.384056 (E_RNA) where: Base-Base interactions energy: -279.542 where: short stacking energy: -120.958 Base-Backbone interact. energy: 2.409 local terms energy: -143.251394 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -203.475663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.475663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.475663 (E_RNA) where: Base-Base interactions energy: -63.792 where: short stacking energy: -51.306 Base-Backbone interact. energy: 1.264 local terms energy: -140.947400 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -899.259259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.259259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.259259 (E_RNA) where: Base-Base interactions energy: -628.486 where: short stacking energy: -264.899 Base-Backbone interact. energy: -0.046 local terms energy: -270.726720 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -82.683 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -894.089081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.089081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.089081 (E_RNA) where: Base-Base interactions energy: -631.058 where: short stacking energy: -263.694 Base-Backbone interact. energy: -0.123 local terms energy: -262.907510 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -82.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -835.219160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.219160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.219160 (E_RNA) where: Base-Base interactions energy: -596.667 where: short stacking energy: -261.615 Base-Backbone interact. energy: -0.198 local terms energy: -238.353783 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -70.674 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -795.484645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.484645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.484645 (E_RNA) where: Base-Base interactions energy: -553.232 where: short stacking energy: -232.938 Base-Backbone interact. energy: -0.384 local terms energy: -241.868687 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -73.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -806.354177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.354177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.354177 (E_RNA) where: Base-Base interactions energy: -548.658 where: short stacking energy: -233.383 Base-Backbone interact. energy: -0.763 local terms energy: -256.933431 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -70.765 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -766.928185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.928185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.928185 (E_RNA) where: Base-Base interactions energy: -527.287 where: short stacking energy: -221.775 Base-Backbone interact. energy: -0.098 local terms energy: -239.543133 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -60.326 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: 84 Temperature: 1.200000 Total energy: -716.321876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.321876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.321876 (E_RNA) where: Base-Base interactions energy: -505.137 where: short stacking energy: -215.525 Base-Backbone interact. energy: -0.390 local terms energy: -210.794643 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -58.698 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: 84 Temperature: 1.250000 Total energy: -395.083810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.083810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.083810 (E_RNA) where: Base-Base interactions energy: -236.583 where: short stacking energy: -119.676 Base-Backbone interact. energy: -0.739 local terms energy: -157.761813 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -14.268 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -502.605612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.605612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.605612 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.278 local terms energy: -184.972074 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -224.055505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.055505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.055505 (E_RNA) where: Base-Base interactions energy: -77.863 where: short stacking energy: -67.626 Base-Backbone interact. energy: -0.944 local terms energy: -145.248773 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -892.400975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.400975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.400975 (E_RNA) where: Base-Base interactions energy: -626.665 where: short stacking energy: -266.658 Base-Backbone interact. energy: -0.849 local terms energy: -264.886158 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -80.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -905.646660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.646660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.646660 (E_RNA) where: Base-Base interactions energy: -633.566 where: short stacking energy: -277.223 Base-Backbone interact. energy: -0.206 local terms energy: -271.874473 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -84.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -858.102986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.102986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.102986 (E_RNA) where: Base-Base interactions energy: -616.734 where: short stacking energy: -258.861 Base-Backbone interact. energy: -0.153 local terms energy: -241.215782 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -793.859227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.859227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.859227 (E_RNA) where: Base-Base interactions energy: -544.597 where: short stacking energy: -235.210 Base-Backbone interact. energy: -1.079 local terms energy: -248.182946 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -753.075414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.075414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.075414 (E_RNA) where: Base-Base interactions energy: -530.735 where: short stacking energy: -226.271 Base-Backbone interact. energy: -0.503 local terms energy: -221.836737 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -64.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -717.525435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.525435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.525435 (E_RNA) where: Base-Base interactions energy: -494.215 where: short stacking energy: -199.630 Base-Backbone interact. energy: -0.540 local terms energy: -222.770293 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -57.863 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: 85 Temperature: 1.200000 Total energy: -733.605809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.605809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.605809 (E_RNA) where: Base-Base interactions energy: -502.262 where: short stacking energy: -208.466 Base-Backbone interact. energy: -0.220 local terms energy: -231.124259 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -57.389 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: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -507.552608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.552608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552608 (E_RNA) where: Base-Base interactions energy: -338.232 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.919 local terms energy: -168.401353 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -29.194 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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -392.452488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.452488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.452488 (E_RNA) where: Base-Base interactions energy: -216.462 where: short stacking energy: -105.732 Base-Backbone interact. energy: -1.103 local terms energy: -174.888015 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -203.380119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.380119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.380119 (E_RNA) where: Base-Base interactions energy: -57.227 where: short stacking energy: -49.342 Base-Backbone interact. energy: 1.060 local terms energy: -147.213192 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -915.904841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.904841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.904841 (E_RNA) where: Base-Base interactions energy: -633.510 where: short stacking energy: -269.962 Base-Backbone interact. energy: -0.110 local terms energy: -282.284656 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -80.196 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: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -879.038278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.038278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.038278 (E_RNA) where: Base-Base interactions energy: -603.806 where: short stacking energy: -243.863 Base-Backbone interact. energy: -0.304 local terms energy: -274.928313 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -895.227038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.227038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.227038 (E_RNA) where: Base-Base interactions energy: -620.983 where: short stacking energy: -266.471 Base-Backbone interact. energy: -0.127 local terms energy: -274.117429 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -85.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -786.198602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.198602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.198602 (E_RNA) where: Base-Base interactions energy: -541.694 where: short stacking energy: -230.060 Base-Backbone interact. energy: -0.274 local terms energy: -244.231063 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -68.710 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -753.731918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.731918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.731918 (E_RNA) where: Base-Base interactions energy: -514.462 where: short stacking energy: -232.513 Base-Backbone interact. energy: 0.234 local terms energy: -239.503604 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -67.741 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -741.882010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.882010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.882010 (E_RNA) where: Base-Base interactions energy: -533.484 where: short stacking energy: -209.826 Base-Backbone interact. energy: 0.454 local terms energy: -208.852193 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -713.159015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.159015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.159015 (E_RNA) where: Base-Base interactions energy: -494.356 where: short stacking energy: -202.664 Base-Backbone interact. energy: -0.029 local terms energy: -218.773815 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -59.812 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -529.967168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.967168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.967168 (E_RNA) where: Base-Base interactions energy: -343.741 where: short stacking energy: -153.233 Base-Backbone interact. energy: -1.444 local terms energy: -184.781553 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -29.446 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -318.019425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.019425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.019425 (E_RNA) where: Base-Base interactions energy: -154.245 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.358 local terms energy: -163.416350 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -9.000 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: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -204.286848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.286848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.286848 (E_RNA) where: Base-Base interactions energy: -61.907 where: short stacking energy: -45.899 Base-Backbone interact. energy: 1.669 local terms energy: -144.049019 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -918.952977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.952977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.952977 (E_RNA) where: Base-Base interactions energy: -627.939 where: short stacking energy: -273.617 Base-Backbone interact. energy: -0.050 local terms energy: -290.963925 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -84.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -884.682483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.682483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.682483 (E_RNA) where: Base-Base interactions energy: -609.430 where: short stacking energy: -264.558 Base-Backbone interact. energy: -0.092 local terms energy: -275.161058 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -79.291 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -850.120877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.120877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.120877 (E_RNA) where: Base-Base interactions energy: -590.529 where: short stacking energy: -252.150 Base-Backbone interact. energy: -0.442 local terms energy: -259.149787 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -770.096373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.096373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.096373 (E_RNA) where: Base-Base interactions energy: -538.047 where: short stacking energy: -229.987 Base-Backbone interact. energy: 0.575 local terms energy: -232.623603 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -61.538 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: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -750.329787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.329787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.329787 (E_RNA) where: Base-Base interactions energy: -522.045 where: short stacking energy: -218.890 Base-Backbone interact. energy: -0.241 local terms energy: -228.043516 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -60.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -712.512185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.512185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.512185 (E_RNA) where: Base-Base interactions energy: -494.558 where: short stacking energy: -210.975 Base-Backbone interact. energy: -0.654 local terms energy: -217.299867 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -719.940307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.940307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.940307 (E_RNA) where: Base-Base interactions energy: -493.884 where: short stacking energy: -210.780 Base-Backbone interact. energy: -0.530 local terms energy: -225.526755 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -61.831 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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -555.255993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.255993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.255993 (E_RNA) where: Base-Base interactions energy: -370.630 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.599 local terms energy: -184.027270 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -305.288256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.288256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.288256 (E_RNA) where: Base-Base interactions energy: -147.200 where: short stacking energy: -79.942 Base-Backbone interact. energy: -1.913 local terms energy: -156.175460 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: 3.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -248.960653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.960653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.960653 (E_RNA) where: Base-Base interactions energy: -117.660 where: short stacking energy: -51.419 Base-Backbone interact. energy: -0.025 local terms energy: -131.275987 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: 2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -894.790064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.790064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.790064 (E_RNA) where: Base-Base interactions energy: -625.719 where: short stacking energy: -269.194 Base-Backbone interact. energy: -0.369 local terms energy: -268.702459 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -78.084 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: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -886.096077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.096077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.096077 (E_RNA) where: Base-Base interactions energy: -624.373 where: short stacking energy: -259.127 Base-Backbone interact. energy: -0.003 local terms energy: -261.720133 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -73.908 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -864.485342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.485342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.485342 (E_RNA) where: Base-Base interactions energy: -601.035 where: short stacking energy: -259.854 Base-Backbone interact. energy: 1.012 local terms energy: -264.462638 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -77.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -777.349260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.349260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.349260 (E_RNA) where: Base-Base interactions energy: -530.467 where: short stacking energy: -225.608 Base-Backbone interact. energy: -1.430 local terms energy: -245.452738 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -63.395 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: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -739.031230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.031230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.031230 (E_RNA) where: Base-Base interactions energy: -504.848 where: short stacking energy: -219.112 Base-Backbone interact. energy: -0.709 local terms energy: -233.474509 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -738.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.968553 (E_RNA) where: Base-Base interactions energy: -512.487 where: short stacking energy: -202.979 Base-Backbone interact. energy: 0.473 local terms energy: -226.954193 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -52.753 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -722.706650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.706650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.706650 (E_RNA) where: Base-Base interactions energy: -513.803 where: short stacking energy: -202.383 Base-Backbone interact. energy: 1.183 local terms energy: -210.086298 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -552.869762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.869762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.869762 (E_RNA) where: Base-Base interactions energy: -369.424 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.515 local terms energy: -182.930891 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -24.831 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -302.894794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.894794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.894794 (E_RNA) where: Base-Base interactions energy: -147.037 where: short stacking energy: -87.771 Base-Backbone interact. energy: 0.560 local terms energy: -156.418344 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -211.075688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.075688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075688 (E_RNA) where: Base-Base interactions energy: -70.135 where: short stacking energy: -63.877 Base-Backbone interact. energy: -0.435 local terms energy: -140.505418 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -916.692420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.692420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.692420 (E_RNA) where: Base-Base interactions energy: -648.781 where: short stacking energy: -290.274 Base-Backbone interact. energy: 0.197 local terms energy: -268.108534 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -87.159 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: 89 Temperature: 0.950000 Total energy: -882.327575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.327575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.327575 (E_RNA) where: Base-Base interactions energy: -606.769 where: short stacking energy: -260.712 Base-Backbone interact. energy: -0.113 local terms energy: -275.445895 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -79.297 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -842.849340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.849340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.849340 (E_RNA) where: Base-Base interactions energy: -595.854 where: short stacking energy: -237.402 Base-Backbone interact. energy: -0.718 local terms energy: -246.277341 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -72.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -771.374032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.374032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.374032 (E_RNA) where: Base-Base interactions energy: -526.479 where: short stacking energy: -231.815 Base-Backbone interact. energy: -0.013 local terms energy: -244.882421 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -737.433970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.433970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.433970 (E_RNA) where: Base-Base interactions energy: -526.524 where: short stacking energy: -227.813 Base-Backbone interact. energy: -0.337 local terms energy: -210.573306 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -55.661 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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -765.327831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.327831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.327831 (E_RNA) where: Base-Base interactions energy: -533.449 where: short stacking energy: -214.392 Base-Backbone interact. energy: -0.283 local terms energy: -231.596206 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -55.791 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -713.129407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.129407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.129407 (E_RNA) where: Base-Base interactions energy: -491.932 where: short stacking energy: -205.084 Base-Backbone interact. energy: -0.764 local terms energy: -220.433857 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -55.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -653.085293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.085293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.085293 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -192.054 Base-Backbone interact. energy: -1.487 local terms energy: -207.218213 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -52.462 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -312.966541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.966541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.966541 (E_RNA) where: Base-Base interactions energy: -158.737 where: short stacking energy: -90.239 Base-Backbone interact. energy: 1.896 local terms energy: -156.125279 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -7.893 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -203.973282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.973282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.973282 (E_RNA) where: Base-Base interactions energy: -79.063 where: short stacking energy: -57.988 Base-Backbone interact. energy: 0.498 local terms energy: -125.407885 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: 0.274 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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -911.986411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.986411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.986411 (E_RNA) where: Base-Base interactions energy: -643.824 where: short stacking energy: -276.486 Base-Backbone interact. energy: -0.261 local terms energy: -267.901305 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -83.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -875.378962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.378962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.378962 (E_RNA) where: Base-Base interactions energy: -608.885 where: short stacking energy: -259.375 Base-Backbone interact. energy: -0.376 local terms energy: -266.118461 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -80.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -855.009989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.009989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.009989 (E_RNA) where: Base-Base interactions energy: -598.492 where: short stacking energy: -264.772 Base-Backbone interact. energy: -0.706 local terms energy: -255.811657 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -77.130 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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -769.895234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.895234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.895234 (E_RNA) where: Base-Base interactions energy: -542.536 where: short stacking energy: -223.096 Base-Backbone interact. energy: -1.003 local terms energy: -226.355502 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -65.029 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -716.798754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.798754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.798754 (E_RNA) where: Base-Base interactions energy: -491.605 where: short stacking energy: -208.658 Base-Backbone interact. energy: -0.192 local terms energy: -225.001864 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -693.403789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.403789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.403789 (E_RNA) where: Base-Base interactions energy: -483.802 where: short stacking energy: -201.712 Base-Backbone interact. energy: -0.259 local terms energy: -209.342552 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -47.064 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -725.970091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.970091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.970091 (E_RNA) where: Base-Base interactions energy: -520.442 where: short stacking energy: -222.314 Base-Backbone interact. energy: 1.321 local terms energy: -206.849332 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -646.877375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.877375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.877375 (E_RNA) where: Base-Base interactions energy: -449.134 where: short stacking energy: -187.337 Base-Backbone interact. energy: 1.608 local terms energy: -199.352008 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -290.184839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.184839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.184839 (E_RNA) where: Base-Base interactions energy: -142.671 where: short stacking energy: -76.289 Base-Backbone interact. energy: 0.060 local terms energy: -147.574110 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -220.003107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.003107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.003107 (E_RNA) where: Base-Base interactions energy: -102.350 where: short stacking energy: -54.551 Base-Backbone interact. energy: 4.133 local terms energy: -121.786455 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: 11.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -883.399964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.399964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.399964 (E_RNA) where: Base-Base interactions energy: -614.537 where: short stacking energy: -253.832 Base-Backbone interact. energy: 0.668 local terms energy: -269.530586 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -890.334776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.334776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.334776 (E_RNA) where: Base-Base interactions energy: -621.772 where: short stacking energy: -268.832 Base-Backbone interact. energy: -0.060 local terms energy: -268.503216 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -818.898539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.898539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.898539 (E_RNA) where: Base-Base interactions energy: -569.615 where: short stacking energy: -233.699 Base-Backbone interact. energy: -0.425 local terms energy: -248.858913 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -778.595906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.595906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.595906 (E_RNA) where: Base-Base interactions energy: -522.476 where: short stacking energy: -231.842 Base-Backbone interact. energy: -0.182 local terms energy: -255.938356 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -71.419 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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -717.148877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.148877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.148877 (E_RNA) where: Base-Base interactions energy: -497.164 where: short stacking energy: -219.349 Base-Backbone interact. energy: -0.063 local terms energy: -219.922189 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -62.123 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -745.169109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.169109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.169109 (E_RNA) where: Base-Base interactions energy: -509.215 where: short stacking energy: -221.127 Base-Backbone interact. energy: 0.863 local terms energy: -236.817003 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -72.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -700.572588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.572588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.572588 (E_RNA) where: Base-Base interactions energy: -487.155 where: short stacking energy: -202.961 Base-Backbone interact. energy: -0.451 local terms energy: -212.966923 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -671.971492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.971492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.971492 (E_RNA) where: Base-Base interactions energy: -459.352 where: short stacking energy: -183.088 Base-Backbone interact. energy: -0.383 local terms energy: -212.236431 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -319.693383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.693383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.693383 (E_RNA) where: Base-Base interactions energy: -158.756 where: short stacking energy: -89.822 Base-Backbone interact. energy: -1.342 local terms energy: -159.596214 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -17.989 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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -292.676269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.676269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.676269 (E_RNA) where: Base-Base interactions energy: -145.222 where: short stacking energy: -83.303 Base-Backbone interact. energy: 0.122 local terms energy: -147.576563 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -913.497088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.497088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.497088 (E_RNA) where: Base-Base interactions energy: -643.528 where: short stacking energy: -262.589 Base-Backbone interact. energy: -0.104 local terms energy: -269.864756 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -79.907 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -896.726059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.726059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.726059 (E_RNA) where: Base-Base interactions energy: -621.322 where: short stacking energy: -273.973 Base-Backbone interact. energy: -0.003 local terms energy: -275.401017 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -85.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -832.509318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.509318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.509318 (E_RNA) where: Base-Base interactions energy: -580.395 where: short stacking energy: -262.619 Base-Backbone interact. energy: -0.769 local terms energy: -251.345593 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -80.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -774.439911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.439911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.439911 (E_RNA) where: Base-Base interactions energy: -544.075 where: short stacking energy: -231.261 Base-Backbone interact. energy: 3.674 local terms energy: -234.039086 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -60.398 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: 92 Temperature: 1.100000 Total energy: -762.138894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.138894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.138894 (E_RNA) where: Base-Base interactions energy: -532.202 where: short stacking energy: -219.441 Base-Backbone interact. energy: -1.382 local terms energy: -228.554905 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -62.421 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -724.503518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.503518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.503518 (E_RNA) where: Base-Base interactions energy: -497.620 where: short stacking energy: -207.506 Base-Backbone interact. energy: -0.589 local terms energy: -226.293939 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -54.057 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -700.427336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.427336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.427336 (E_RNA) where: Base-Base interactions energy: -492.904 where: short stacking energy: -206.865 Base-Backbone interact. energy: -0.313 local terms energy: -207.210094 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -682.093407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.093407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.093407 (E_RNA) where: Base-Base interactions energy: -477.258 where: short stacking energy: -201.722 Base-Backbone interact. energy: -0.082 local terms energy: -204.753238 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -358.901580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.901580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.901580 (E_RNA) where: Base-Base interactions energy: -204.157 where: short stacking energy: -108.373 Base-Backbone interact. energy: 0.565 local terms energy: -155.310369 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -274.082933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.082933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.082933 (E_RNA) where: Base-Base interactions energy: -114.069 where: short stacking energy: -77.103 Base-Backbone interact. energy: -0.282 local terms energy: -159.731840 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -914.315905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.315905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.315905 (E_RNA) where: Base-Base interactions energy: -643.852 where: short stacking energy: -287.045 Base-Backbone interact. energy: -0.045 local terms energy: -270.418944 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -86.538 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -855.240155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.240155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.240155 (E_RNA) where: Base-Base interactions energy: -589.651 where: short stacking energy: -252.854 Base-Backbone interact. energy: 2.766 local terms energy: -268.355604 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -76.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -851.481579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.481579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.481579 (E_RNA) where: Base-Base interactions energy: -591.328 where: short stacking energy: -248.672 Base-Backbone interact. energy: -0.346 local terms energy: -259.807977 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -75.050 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: 93 Temperature: 1.050000 Total energy: -771.913900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.913900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.913900 (E_RNA) where: Base-Base interactions energy: -527.384 where: short stacking energy: -217.048 Base-Backbone interact. energy: -2.494 local terms energy: -242.036558 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -767.869447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.869447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.869447 (E_RNA) where: Base-Base interactions energy: -548.830 where: short stacking energy: -227.970 Base-Backbone interact. energy: -0.990 local terms energy: -218.049807 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -56.421 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -743.083739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.083739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.083739 (E_RNA) where: Base-Base interactions energy: -529.404 where: short stacking energy: -233.859 Base-Backbone interact. energy: -0.221 local terms energy: -213.458734 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -63.084 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: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -715.078821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.078821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.078821 (E_RNA) where: Base-Base interactions energy: -503.090 where: short stacking energy: -212.213 Base-Backbone interact. energy: -0.259 local terms energy: -211.730324 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -684.570965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.570965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.570965 (E_RNA) where: Base-Base interactions energy: -487.997 where: short stacking energy: -191.938 Base-Backbone interact. energy: -0.965 local terms energy: -195.608947 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -334.549998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.549998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.549998 (E_RNA) where: Base-Base interactions energy: -186.964 where: short stacking energy: -83.095 Base-Backbone interact. energy: -1.281 local terms energy: -146.305025 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -345.843671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.843671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.843671 (E_RNA) where: Base-Base interactions energy: -203.205 where: short stacking energy: -99.239 Base-Backbone interact. energy: 2.240 local terms energy: -144.878715 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -931.430224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.430224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.430224 (E_RNA) where: Base-Base interactions energy: -651.207 where: short stacking energy: -283.966 Base-Backbone interact. energy: -0.209 local terms energy: -280.014646 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -83.923 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -865.747528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.747528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.747528 (E_RNA) where: Base-Base interactions energy: -606.242 where: short stacking energy: -255.401 Base-Backbone interact. energy: -1.566 local terms energy: -257.939283 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -77.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -862.236585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.236585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.236585 (E_RNA) where: Base-Base interactions energy: -595.654 where: short stacking energy: -240.550 Base-Backbone interact. energy: -0.223 local terms energy: -266.359543 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -70.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -794.812736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.812736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.812736 (E_RNA) where: Base-Base interactions energy: -566.946 where: short stacking energy: -239.191 Base-Backbone interact. energy: -1.362 local terms energy: -226.505201 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -67.969 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -767.709420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.709420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.709420 (E_RNA) where: Base-Base interactions energy: -529.777 where: short stacking energy: -234.012 Base-Backbone interact. energy: -0.301 local terms energy: -237.631559 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -736.395647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.395647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.395647 (E_RNA) where: Base-Base interactions energy: -522.916 where: short stacking energy: -224.513 Base-Backbone interact. energy: -0.269 local terms energy: -213.211391 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -61.436 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: 94 Temperature: 1.200000 Total energy: -721.938009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.938009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.938009 (E_RNA) where: Base-Base interactions energy: -492.495 where: short stacking energy: -203.708 Base-Backbone interact. energy: -1.121 local terms energy: -228.321987 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -55.733 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -701.744961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.744961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.744961 (E_RNA) where: Base-Base interactions energy: -492.156 where: short stacking energy: -215.849 Base-Backbone interact. energy: -1.010 local terms energy: -208.579116 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -60.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -401.560364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.560364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.560364 (E_RNA) where: Base-Base interactions energy: -246.484 where: short stacking energy: -108.370 Base-Backbone interact. energy: -1.422 local terms energy: -153.654509 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -8.771 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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -206.374269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.374269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.374269 (E_RNA) where: Base-Base interactions energy: -74.168 where: short stacking energy: -45.675 Base-Backbone interact. energy: -0.047 local terms energy: -132.159063 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: 2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -932.488074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.488074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.488074 (E_RNA) where: Base-Base interactions energy: -645.240 where: short stacking energy: -273.530 Base-Backbone interact. energy: 0.068 local terms energy: -287.315997 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -85.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -875.518082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.518082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.518082 (E_RNA) where: Base-Base interactions energy: -611.475 where: short stacking energy: -249.452 Base-Backbone interact. energy: -0.385 local terms energy: -263.657962 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -73.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -860.069355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.069355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.069355 (E_RNA) where: Base-Base interactions energy: -614.376 where: short stacking energy: -249.646 Base-Backbone interact. energy: -0.095 local terms energy: -245.597805 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -77.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -791.607488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.607488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.607488 (E_RNA) where: Base-Base interactions energy: -556.435 where: short stacking energy: -220.700 Base-Backbone interact. energy: -0.119 local terms energy: -235.053596 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -56.257 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -791.675320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.675320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.675320 (E_RNA) where: Base-Base interactions energy: -551.371 where: short stacking energy: -218.554 Base-Backbone interact. energy: -0.033 local terms energy: -240.271365 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -745.395738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.395738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.395738 (E_RNA) where: Base-Base interactions energy: -521.997 where: short stacking energy: -221.452 Base-Backbone interact. energy: -0.135 local terms energy: -223.263915 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -55.494 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -716.745743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.745743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.745743 (E_RNA) where: Base-Base interactions energy: -494.128 where: short stacking energy: -206.962 Base-Backbone interact. energy: -1.601 local terms energy: -221.016553 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -65.858 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -694.187820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.187820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.187820 (E_RNA) where: Base-Base interactions energy: -484.867 where: short stacking energy: -209.035 Base-Backbone interact. energy: 0.223 local terms energy: -209.544157 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -426.822374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.822374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.822374 (E_RNA) where: Base-Base interactions energy: -288.225 where: short stacking energy: -134.626 Base-Backbone interact. energy: 3.056 local terms energy: -141.654074 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -205.932655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.932655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.932655 (E_RNA) where: Base-Base interactions energy: -74.943 where: short stacking energy: -65.656 Base-Backbone interact. energy: -1.335 local terms energy: -129.655424 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: 2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -920.397609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.397609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.397609 (E_RNA) where: Base-Base interactions energy: -647.558 where: short stacking energy: -280.957 Base-Backbone interact. energy: -0.081 local terms energy: -272.758412 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -873.029730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.029730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.029730 (E_RNA) where: Base-Base interactions energy: -616.743 where: short stacking energy: -269.047 Base-Backbone interact. energy: -0.155 local terms energy: -256.131576 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -74.432 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -851.726352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.726352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.726352 (E_RNA) where: Base-Base interactions energy: -589.691 where: short stacking energy: -236.649 Base-Backbone interact. energy: -0.336 local terms energy: -261.699791 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -72.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -792.057130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.057130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.057130 (E_RNA) where: Base-Base interactions energy: -549.800 where: short stacking energy: -223.672 Base-Backbone interact. energy: 0.007 local terms energy: -242.263484 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -772.363859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.363859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.363859 (E_RNA) where: Base-Base interactions energy: -524.508 where: short stacking energy: -214.740 Base-Backbone interact. energy: -1.581 local terms energy: -246.274859 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -752.412877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.412877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.412877 (E_RNA) where: Base-Base interactions energy: -526.767 where: short stacking energy: -234.352 Base-Backbone interact. energy: -0.283 local terms energy: -225.363559 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -66.806 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: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -726.096709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.096709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.096709 (E_RNA) where: Base-Base interactions energy: -492.504 where: short stacking energy: -210.316 Base-Backbone interact. energy: -0.450 local terms energy: -233.143602 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -60.201 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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -671.969920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.969920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.969920 (E_RNA) where: Base-Base interactions energy: -478.907 where: short stacking energy: -206.437 Base-Backbone interact. energy: 1.979 local terms energy: -195.041697 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -574.082965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082965 (E_RNA) where: Base-Base interactions energy: -358.846 where: short stacking energy: -168.081 Base-Backbone interact. energy: -2.025 local terms energy: -213.211105 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -211.012157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.012157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.012157 (E_RNA) where: Base-Base interactions energy: -73.324 where: short stacking energy: -39.416 Base-Backbone interact. energy: -0.639 local terms energy: -137.049555 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: 10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -918.070937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.070937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.070937 (E_RNA) where: Base-Base interactions energy: -641.567 where: short stacking energy: -280.311 Base-Backbone interact. energy: -0.517 local terms energy: -275.986751 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -82.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -887.441160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.441160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.441160 (E_RNA) where: Base-Base interactions energy: -616.408 where: short stacking energy: -249.649 Base-Backbone interact. energy: 0.242 local terms energy: -271.275418 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -78.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -850.738121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.738121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.738121 (E_RNA) where: Base-Base interactions energy: -590.518 where: short stacking energy: -247.837 Base-Backbone interact. energy: -1.043 local terms energy: -259.176986 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -70.436 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: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -798.639939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.639939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.639939 (E_RNA) where: Base-Base interactions energy: -546.920 where: short stacking energy: -229.121 Base-Backbone interact. energy: -0.519 local terms energy: -251.201078 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -774.589491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.589491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.589491 (E_RNA) where: Base-Base interactions energy: -518.636 where: short stacking energy: -215.224 Base-Backbone interact. energy: 0.799 local terms energy: -256.753256 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -71.715 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -718.908153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.908153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.908153 (E_RNA) where: Base-Base interactions energy: -493.744 where: short stacking energy: -199.850 Base-Backbone interact. energy: -0.213 local terms energy: -224.950655 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -717.704616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.704616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.704616 (E_RNA) where: Base-Base interactions energy: -490.945 where: short stacking energy: -200.479 Base-Backbone interact. energy: 0.486 local terms energy: -227.246339 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -681.047668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.047668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.047668 (E_RNA) where: Base-Base interactions energy: -478.738 where: short stacking energy: -199.073 Base-Backbone interact. energy: -0.411 local terms energy: -201.898161 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -53.867 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -584.305747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305747 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -177.905 Base-Backbone interact. energy: -0.322 local terms energy: -178.879180 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -37.012 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: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -198.082192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.082192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.082192 (E_RNA) where: Base-Base interactions energy: -51.294 where: short stacking energy: -46.968 Base-Backbone interact. energy: -1.271 local terms energy: -145.516916 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: 4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -910.775970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.775970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.775970 (E_RNA) where: Base-Base interactions energy: -635.660 where: short stacking energy: -281.148 Base-Backbone interact. energy: -0.016 local terms energy: -275.099998 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -84.500 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: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -899.561903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.561903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.561903 (E_RNA) where: Base-Base interactions energy: -633.444 where: short stacking energy: -271.668 Base-Backbone interact. energy: -1.680 local terms energy: -264.437623 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -80.398 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: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -847.351899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.351899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.351899 (E_RNA) where: Base-Base interactions energy: -591.147 where: short stacking energy: -247.576 Base-Backbone interact. energy: -1.386 local terms energy: -254.818082 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -75.972 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: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -799.352866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.352866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.352866 (E_RNA) where: Base-Base interactions energy: -555.345 where: short stacking energy: -243.731 Base-Backbone interact. energy: -0.781 local terms energy: -243.226873 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -801.744451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.744451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.744451 (E_RNA) where: Base-Base interactions energy: -554.025 where: short stacking energy: -240.450 Base-Backbone interact. energy: -0.717 local terms energy: -247.002462 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -66.819 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: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -713.559490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.559490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.559490 (E_RNA) where: Base-Base interactions energy: -499.926 where: short stacking energy: -196.219 Base-Backbone interact. energy: -0.171 local terms energy: -213.462543 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -50.357 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -716.146638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.146638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.146638 (E_RNA) where: Base-Base interactions energy: -499.548 where: short stacking energy: -214.403 Base-Backbone interact. energy: 1.692 local terms energy: -218.290051 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -64.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -696.985701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.985701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.985701 (E_RNA) where: Base-Base interactions energy: -470.310 where: short stacking energy: -195.051 Base-Backbone interact. energy: -0.747 local terms energy: -225.928442 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -580.053558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.053558 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.457 local terms energy: -184.783132 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -223.005590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.005590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.005590 (E_RNA) where: Base-Base interactions energy: -94.006 where: short stacking energy: -52.569 Base-Backbone interact. energy: 0.582 local terms energy: -129.582412 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -919.283589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.283589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.283589 (E_RNA) where: Base-Base interactions energy: -648.441 where: short stacking energy: -284.574 Base-Backbone interact. energy: -0.649 local terms energy: -270.192689 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -83.692 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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -854.905746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.905746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.905746 (E_RNA) where: Base-Base interactions energy: -600.472 where: short stacking energy: -243.749 Base-Backbone interact. energy: -1.285 local terms energy: -253.148627 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -72.620 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: 99 Temperature: 1.000000 Total energy: -873.429262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.429262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.429262 (E_RNA) where: Base-Base interactions energy: -610.372 where: short stacking energy: -255.332 Base-Backbone interact. energy: -0.210 local terms energy: -262.847214 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -76.024 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -810.405175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.405175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.405175 (E_RNA) where: Base-Base interactions energy: -557.591 where: short stacking energy: -234.977 Base-Backbone interact. energy: -0.517 local terms energy: -252.297720 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -70.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -776.410938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.410938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.410938 (E_RNA) where: Base-Base interactions energy: -536.539 where: short stacking energy: -232.347 Base-Backbone interact. energy: -1.009 local terms energy: -238.863479 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -727.111960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.111960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.111960 (E_RNA) where: Base-Base interactions energy: -494.484 where: short stacking energy: -201.155 Base-Backbone interact. energy: -2.033 local terms energy: -230.595450 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -694.787806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.787806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.787806 (E_RNA) where: Base-Base interactions energy: -489.440 where: short stacking energy: -206.031 Base-Backbone interact. energy: -0.246 local terms energy: -205.102188 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -701.323996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.323996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.323996 (E_RNA) where: Base-Base interactions energy: -487.233 where: short stacking energy: -197.339 Base-Backbone interact. energy: -0.401 local terms energy: -213.689641 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -53.914 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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -644.012648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.012648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.012648 (E_RNA) where: Base-Base interactions energy: -456.577 where: short stacking energy: -183.822 Base-Backbone interact. energy: -0.439 local terms energy: -186.996123 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -207.899793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.899793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.899793 (E_RNA) where: Base-Base interactions energy: -76.159 where: short stacking energy: -70.217 Base-Backbone interact. energy: -1.119 local terms energy: -130.621032 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: 1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -912.374743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.374743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.374743 (E_RNA) where: Base-Base interactions energy: -643.093 where: short stacking energy: -278.783 Base-Backbone interact. energy: -0.132 local terms energy: -269.149312 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -86.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -838.789948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.789948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.789948 (E_RNA) where: Base-Base interactions energy: -565.037 where: short stacking energy: -246.199 Base-Backbone interact. energy: -1.209 local terms energy: -272.544388 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -897.541035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.541035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.541035 (E_RNA) where: Base-Base interactions energy: -632.099 where: short stacking energy: -275.640 Base-Backbone interact. energy: -0.034 local terms energy: -265.407267 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -85.061 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -804.533271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.533271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.533271 (E_RNA) where: Base-Base interactions energy: -546.581 where: short stacking energy: -235.434 Base-Backbone interact. energy: -1.141 local terms energy: -256.811632 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -65.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -733.012862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.012862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.012862 (E_RNA) where: Base-Base interactions energy: -506.257 where: short stacking energy: -203.788 Base-Backbone interact. energy: 1.228 local terms energy: -227.984143 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -58.613 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -743.817268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.817268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.817268 (E_RNA) where: Base-Base interactions energy: -521.226 where: short stacking energy: -217.337 Base-Backbone interact. energy: 0.055 local terms energy: -222.646796 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -725.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.249280 (E_RNA) where: Base-Base interactions energy: -498.130 where: short stacking energy: -207.912 Base-Backbone interact. energy: 1.347 local terms energy: -228.466996 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -55.855 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -704.253440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.253440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.253440 (E_RNA) where: Base-Base interactions energy: -475.872 where: short stacking energy: -194.780 Base-Backbone interact. energy: -0.611 local terms energy: -227.769953 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -51.717 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: 100 Temperature: 1.300000 Total energy: -629.983401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.983401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.983401 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.636 local terms energy: -189.667178 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -203.661223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.661223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.661223 (E_RNA) where: Base-Base interactions energy: -71.691 where: short stacking energy: -60.830 Base-Backbone interact. energy: -1.355 local terms energy: -130.614671 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: 8.749 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: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -900.285461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.285461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.285461 (E_RNA) where: Base-Base interactions energy: -627.454 where: short stacking energy: -272.073 Base-Backbone interact. energy: -0.159 local terms energy: -272.672369 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -82.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -868.933418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.933418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.933418 (E_RNA) where: Base-Base interactions energy: -614.157 where: short stacking energy: -267.800 Base-Backbone interact. energy: -0.018 local terms energy: -254.758057 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -812.535426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.535426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.535426 (E_RNA) where: Base-Base interactions energy: -564.594 where: short stacking energy: -244.638 Base-Backbone interact. energy: 1.070 local terms energy: -249.011583 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -786.640741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.640741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.640741 (E_RNA) where: Base-Base interactions energy: -550.518 where: short stacking energy: -223.043 Base-Backbone interact. energy: -1.355 local terms energy: -234.767612 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -68.041 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -754.093319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.093319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.093319 (E_RNA) where: Base-Base interactions energy: -515.153 where: short stacking energy: -225.655 Base-Backbone interact. energy: -1.175 local terms energy: -237.765810 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -63.455 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -749.468208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.468208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.468208 (E_RNA) where: Base-Base interactions energy: -509.245 where: short stacking energy: -215.637 Base-Backbone interact. energy: -1.234 local terms energy: -238.989258 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -61.730 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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -726.521947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.521947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.521947 (E_RNA) where: Base-Base interactions energy: -514.429 where: short stacking energy: -225.541 Base-Backbone interact. energy: -0.649 local terms energy: -211.443196 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -605.235333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.235333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.235333 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -176.399 Base-Backbone interact. energy: 0.520 local terms energy: -183.272482 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -704.591507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.591507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.591507 (E_RNA) where: Base-Base interactions energy: -482.245 where: short stacking energy: -180.629 Base-Backbone interact. energy: 3.159 local terms energy: -225.505903 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -54.539 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -197.150615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.150615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.150615 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -53.181 Base-Backbone interact. energy: -2.819 local terms energy: -128.357502 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: 3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -906.562133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.562133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.562133 (E_RNA) where: Base-Base interactions energy: -634.640 where: short stacking energy: -263.818 Base-Backbone interact. energy: -0.671 local terms energy: -271.251539 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -77.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -903.255683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.255683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.255683 (E_RNA) where: Base-Base interactions energy: -639.138 where: short stacking energy: -273.565 Base-Backbone interact. energy: -0.546 local terms energy: -263.571948 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -82.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -813.688980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.688980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.688980 (E_RNA) where: Base-Base interactions energy: -549.807 where: short stacking energy: -239.259 Base-Backbone interact. energy: -0.262 local terms energy: -263.619453 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -792.120844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.120844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.120844 (E_RNA) where: Base-Base interactions energy: -546.132 where: short stacking energy: -229.850 Base-Backbone interact. energy: -0.537 local terms energy: -245.452394 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -753.184616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.184616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.184616 (E_RNA) where: Base-Base interactions energy: -522.028 where: short stacking energy: -222.647 Base-Backbone interact. energy: -0.481 local terms energy: -230.675787 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -63.126 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: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -741.531500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.531500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.531500 (E_RNA) where: Base-Base interactions energy: -505.366 where: short stacking energy: -211.638 Base-Backbone interact. energy: -0.684 local terms energy: -235.481296 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -722.904294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.904294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.904294 (E_RNA) where: Base-Base interactions energy: -498.998 where: short stacking energy: -199.632 Base-Backbone interact. energy: -0.513 local terms energy: -223.392531 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -53.480 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: 102 Temperature: 1.250000 Total energy: -659.373305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.373305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.373305 (E_RNA) where: Base-Base interactions energy: -453.069 where: short stacking energy: -183.418 Base-Backbone interact. energy: -0.548 local terms energy: -205.755745 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -688.967180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.967180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.967180 (E_RNA) where: Base-Base interactions energy: -490.634 where: short stacking energy: -196.292 Base-Backbone interact. energy: -1.506 local terms energy: -196.827134 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -62.754 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: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -215.420897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.420897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.420897 (E_RNA) where: Base-Base interactions energy: -74.577 where: short stacking energy: -69.296 Base-Backbone interact. energy: 2.227 local terms energy: -143.070457 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: 5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -908.192657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.192657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.192657 (E_RNA) where: Base-Base interactions energy: -633.401 where: short stacking energy: -271.809 Base-Backbone interact. energy: -0.128 local terms energy: -274.663901 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -82.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -904.034771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.034771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.034771 (E_RNA) where: Base-Base interactions energy: -629.786 where: short stacking energy: -283.754 Base-Backbone interact. energy: -0.724 local terms energy: -273.524773 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -86.452 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -818.192340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.192340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.192340 (E_RNA) where: Base-Base interactions energy: -568.395 where: short stacking energy: -253.916 Base-Backbone interact. energy: -1.052 local terms energy: -248.745368 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -73.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -781.712087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.712087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.712087 (E_RNA) where: Base-Base interactions energy: -538.865 where: short stacking energy: -238.281 Base-Backbone interact. energy: 0.295 local terms energy: -243.142471 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -744.707046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.707046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.707046 (E_RNA) where: Base-Base interactions energy: -521.391 where: short stacking energy: -215.373 Base-Backbone interact. energy: 3.811 local terms energy: -227.126347 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -56.792 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: 103 Temperature: 1.150000 Total energy: -724.252096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.252096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.252096 (E_RNA) where: Base-Base interactions energy: -504.821 where: short stacking energy: -213.347 Base-Backbone interact. energy: -1.882 local terms energy: -217.548393 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -706.756503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.756503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.756503 (E_RNA) where: Base-Base interactions energy: -494.379 where: short stacking energy: -215.231 Base-Backbone interact. energy: -0.282 local terms energy: -212.095139 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -685.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.600780 (E_RNA) where: Base-Base interactions energy: -477.026 where: short stacking energy: -194.763 Base-Backbone interact. energy: -1.594 local terms energy: -206.980399 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -635.960086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.960086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.960086 (E_RNA) where: Base-Base interactions energy: -442.967 where: short stacking energy: -171.027 Base-Backbone interact. energy: -1.172 local terms energy: -191.820648 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -217.314784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.314784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.314784 (E_RNA) where: Base-Base interactions energy: -90.487 where: short stacking energy: -76.013 Base-Backbone interact. energy: 1.237 local terms energy: -128.065268 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: 5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -919.623305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.623305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.623305 (E_RNA) where: Base-Base interactions energy: -654.552 where: short stacking energy: -280.737 Base-Backbone interact. energy: -0.036 local terms energy: -265.034978 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -894.337183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.337183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.337183 (E_RNA) where: Base-Base interactions energy: -624.909 where: short stacking energy: -263.566 Base-Backbone interact. energy: -0.195 local terms energy: -269.232659 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -82.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -824.153068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.153068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.153068 (E_RNA) where: Base-Base interactions energy: -571.547 where: short stacking energy: -242.503 Base-Backbone interact. energy: -0.409 local terms energy: -252.196770 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -67.072 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -790.227111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.227111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.227111 (E_RNA) where: Base-Base interactions energy: -554.405 where: short stacking energy: -226.104 Base-Backbone interact. energy: 1.049 local terms energy: -236.871046 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -60.249 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -746.243079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.243079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.243079 (E_RNA) where: Base-Base interactions energy: -510.172 where: short stacking energy: -215.824 Base-Backbone interact. energy: -0.109 local terms energy: -235.961785 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -54.987 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -740.775437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.775437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.775437 (E_RNA) where: Base-Base interactions energy: -519.650 where: short stacking energy: -232.819 Base-Backbone interact. energy: -0.679 local terms energy: -220.446339 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -63.196 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -711.677690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.677690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.677690 (E_RNA) where: Base-Base interactions energy: -491.767 where: short stacking energy: -207.909 Base-Backbone interact. energy: -1.683 local terms energy: -218.227258 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -678.531920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.531920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.531920 (E_RNA) where: Base-Base interactions energy: -461.250 where: short stacking energy: -195.338 Base-Backbone interact. energy: -0.256 local terms energy: -217.025991 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -686.393667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.393667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.393667 (E_RNA) where: Base-Base interactions energy: -496.679 where: short stacking energy: -208.953 Base-Backbone interact. energy: -0.694 local terms energy: -189.020075 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -212.060995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.060995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.060995 (E_RNA) where: Base-Base interactions energy: -71.777 where: short stacking energy: -67.618 Base-Backbone interact. energy: 0.039 local terms energy: -140.323635 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: 0.380 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: 105 Temperature: 0.900000 Total energy: -923.188915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.188915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.188915 (E_RNA) where: Base-Base interactions energy: -649.130 where: short stacking energy: -275.353 Base-Backbone interact. energy: -0.028 local terms energy: -274.030995 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -82.271 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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -901.610820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.610820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.610820 (E_RNA) where: Base-Base interactions energy: -628.914 where: short stacking energy: -277.194 Base-Backbone interact. energy: -1.466 local terms energy: -271.231020 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -79.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -852.651170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.651170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.651170 (E_RNA) where: Base-Base interactions energy: -608.603 where: short stacking energy: -259.257 Base-Backbone interact. energy: -0.256 local terms energy: -243.792429 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -797.989711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.989711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.989711 (E_RNA) where: Base-Base interactions energy: -565.614 where: short stacking energy: -234.984 Base-Backbone interact. energy: -1.043 local terms energy: -231.333276 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -65.495 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -743.834653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.834653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.834653 (E_RNA) where: Base-Base interactions energy: -522.358 where: short stacking energy: -216.588 Base-Backbone interact. energy: 5.367 local terms energy: -226.843522 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -59.250 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -733.276769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.276769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.276769 (E_RNA) where: Base-Base interactions energy: -495.200 where: short stacking energy: -208.412 Base-Backbone interact. energy: 2.258 local terms energy: -240.333997 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -716.490164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.490164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.490164 (E_RNA) where: Base-Base interactions energy: -495.473 where: short stacking energy: -210.550 Base-Backbone interact. energy: -0.537 local terms energy: -220.480773 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -61.274 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: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -697.053730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.053730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.053730 (E_RNA) where: Base-Base interactions energy: -488.263 where: short stacking energy: -204.062 Base-Backbone interact. energy: -0.154 local terms energy: -208.636206 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -59.546 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: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -661.198658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.198658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.198658 (E_RNA) where: Base-Base interactions energy: -456.102 where: short stacking energy: -194.013 Base-Backbone interact. energy: -0.351 local terms energy: -204.745043 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -247.333243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.333243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.333243 (E_RNA) where: Base-Base interactions energy: -120.304 where: short stacking energy: -83.987 Base-Backbone interact. energy: 2.496 local terms energy: -129.525123 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -7.824 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: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -906.250070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.250070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.250070 (E_RNA) where: Base-Base interactions energy: -629.047 where: short stacking energy: -268.835 Base-Backbone interact. energy: -0.725 local terms energy: -276.477575 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -85.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -887.673437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.673437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.673437 (E_RNA) where: Base-Base interactions energy: -619.207 where: short stacking energy: -271.449 Base-Backbone interact. energy: -0.739 local terms energy: -267.727539 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -80.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -829.114656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.114656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.114656 (E_RNA) where: Base-Base interactions energy: -594.455 where: short stacking energy: -245.534 Base-Backbone interact. energy: 0.252 local terms energy: -234.911027 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -65.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -783.320761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.320761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.320761 (E_RNA) where: Base-Base interactions energy: -540.707 where: short stacking energy: -240.469 Base-Backbone interact. energy: -0.428 local terms energy: -242.185604 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -68.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -739.147623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.147623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.147623 (E_RNA) where: Base-Base interactions energy: -493.443 where: short stacking energy: -226.257 Base-Backbone interact. energy: -0.140 local terms energy: -245.564561 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -68.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -745.640999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.640999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.640999 (E_RNA) where: Base-Base interactions energy: -514.264 where: short stacking energy: -215.664 Base-Backbone interact. energy: -0.094 local terms energy: -231.282830 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -65.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -679.506824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.506824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.506824 (E_RNA) where: Base-Base interactions energy: -475.237 where: short stacking energy: -196.727 Base-Backbone interact. energy: -0.888 local terms energy: -203.381887 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -52.514 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: 106 Temperature: 1.250000 Total energy: -683.791709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.791709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.791709 (E_RNA) where: Base-Base interactions energy: -465.975 where: short stacking energy: -189.068 Base-Backbone interact. energy: -1.978 local terms energy: -215.838072 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -48.240 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: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -635.355462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.355462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.355462 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -192.755 Base-Backbone interact. energy: -1.022 local terms energy: -198.023242 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -195.404293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.404293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.404293 (E_RNA) where: Base-Base interactions energy: -58.882 where: short stacking energy: -51.495 Base-Backbone interact. energy: 0.102 local terms energy: -136.624400 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: 12.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -926.921399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.921399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.921399 (E_RNA) where: Base-Base interactions energy: -643.745 where: short stacking energy: -278.366 Base-Backbone interact. energy: -0.404 local terms energy: -282.772442 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -85.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -901.338291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.338291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.338291 (E_RNA) where: Base-Base interactions energy: -632.748 where: short stacking energy: -266.883 Base-Backbone interact. energy: -0.843 local terms energy: -267.747386 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -80.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -828.705342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.705342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.705342 (E_RNA) where: Base-Base interactions energy: -577.717 where: short stacking energy: -263.044 Base-Backbone interact. energy: -0.099 local terms energy: -250.889882 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -790.326139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.326139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.326139 (E_RNA) where: Base-Base interactions energy: -542.151 where: short stacking energy: -238.107 Base-Backbone interact. energy: 0.975 local terms energy: -249.150553 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -73.984 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -780.472680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.472680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.472680 (E_RNA) where: Base-Base interactions energy: -534.430 where: short stacking energy: -221.885 Base-Backbone interact. energy: -0.332 local terms energy: -245.710826 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -724.821043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.821043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.821043 (E_RNA) where: Base-Base interactions energy: -489.871 where: short stacking energy: -203.764 Base-Backbone interact. energy: 2.335 local terms energy: -237.284341 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -56.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -728.228966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.228966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.228966 (E_RNA) where: Base-Base interactions energy: -491.635 where: short stacking energy: -201.657 Base-Backbone interact. energy: 1.410 local terms energy: -238.003986 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -659.460339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.460339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.460339 (E_RNA) where: Base-Base interactions energy: -452.766 where: short stacking energy: -182.573 Base-Backbone interact. energy: -0.941 local terms energy: -205.753285 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -52.002 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: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -657.187915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.187915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.187915 (E_RNA) where: Base-Base interactions energy: -448.052 where: short stacking energy: -184.243 Base-Backbone interact. energy: 0.221 local terms energy: -209.356420 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -217.900387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.900387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.900387 (E_RNA) where: Base-Base interactions energy: -67.951 where: short stacking energy: -66.829 Base-Backbone interact. energy: 1.427 local terms energy: -151.375899 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -935.521931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.521931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.521931 (E_RNA) where: Base-Base interactions energy: -648.884 where: short stacking energy: -284.699 Base-Backbone interact. energy: -0.011 local terms energy: -286.627324 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -85.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -901.878890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.878890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.878890 (E_RNA) where: Base-Base interactions energy: -630.734 where: short stacking energy: -269.485 Base-Backbone interact. energy: 0.533 local terms energy: -271.677415 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -81.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -812.083896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.083896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.083896 (E_RNA) where: Base-Base interactions energy: -579.838 where: short stacking energy: -248.309 Base-Backbone interact. energy: -0.963 local terms energy: -231.283081 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -66.557 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -780.992516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.992516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.992516 (E_RNA) where: Base-Base interactions energy: -528.580 where: short stacking energy: -227.538 Base-Backbone interact. energy: -0.351 local terms energy: -252.060741 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -70.724 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -747.537206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.537206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.537206 (E_RNA) where: Base-Base interactions energy: -508.954 where: short stacking energy: -209.333 Base-Backbone interact. energy: -0.472 local terms energy: -238.111419 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -57.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -723.660351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.660351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.660351 (E_RNA) where: Base-Base interactions energy: -505.119 where: short stacking energy: -206.642 Base-Backbone interact. energy: -0.216 local terms energy: -218.324934 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -707.660243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.660243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.660243 (E_RNA) where: Base-Base interactions energy: -499.483 where: short stacking energy: -211.094 Base-Backbone interact. energy: -0.085 local terms energy: -208.092602 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -59.631 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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -688.110171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.110171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.110171 (E_RNA) where: Base-Base interactions energy: -484.861 where: short stacking energy: -200.179 Base-Backbone interact. energy: -0.652 local terms energy: -202.597019 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -678.293660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.293660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.293660 (E_RNA) where: Base-Base interactions energy: -453.158 where: short stacking energy: -184.766 Base-Backbone interact. energy: -0.364 local terms energy: -224.771599 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -217.890253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.890253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.890253 (E_RNA) where: Base-Base interactions energy: -77.640 where: short stacking energy: -73.402 Base-Backbone interact. energy: 0.854 local terms energy: -141.104607 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -924.326892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.326892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.326892 (E_RNA) where: Base-Base interactions energy: -649.724 where: short stacking energy: -279.021 Base-Backbone interact. energy: -0.020 local terms energy: -274.581943 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -81.854 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -915.811657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.811657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.811657 (E_RNA) where: Base-Base interactions energy: -639.259 where: short stacking energy: -282.859 Base-Backbone interact. energy: -0.040 local terms energy: -276.512912 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -88.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -840.265576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.265576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.265576 (E_RNA) where: Base-Base interactions energy: -586.148 where: short stacking energy: -252.158 Base-Backbone interact. energy: -0.287 local terms energy: -253.831064 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -73.279 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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -757.057015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.057015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.057015 (E_RNA) where: Base-Base interactions energy: -521.079 where: short stacking energy: -213.768 Base-Backbone interact. energy: -0.436 local terms energy: -235.541953 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -63.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -756.342391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.342391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.342391 (E_RNA) where: Base-Base interactions energy: -519.046 where: short stacking energy: -215.407 Base-Backbone interact. energy: -1.407 local terms energy: -235.890094 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -62.901 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -743.501024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.501024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.501024 (E_RNA) where: Base-Base interactions energy: -511.813 where: short stacking energy: -216.498 Base-Backbone interact. energy: -0.723 local terms energy: -230.965540 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -62.361 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -710.502836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.502836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.502836 (E_RNA) where: Base-Base interactions energy: -488.492 where: short stacking energy: -203.557 Base-Backbone interact. energy: -0.660 local terms energy: -221.350685 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -57.992 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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -694.876667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.876667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.876667 (E_RNA) where: Base-Base interactions energy: -480.446 where: short stacking energy: -192.099 Base-Backbone interact. energy: -1.160 local terms energy: -213.271257 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -682.075080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.075080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.075080 (E_RNA) where: Base-Base interactions energy: -481.021 where: short stacking energy: -202.419 Base-Backbone interact. energy: -0.574 local terms energy: -200.480209 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -221.378736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.378736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.378736 (E_RNA) where: Base-Base interactions energy: -107.911 where: short stacking energy: -72.795 Base-Backbone interact. energy: -2.016 local terms energy: -111.451318 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: 4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -923.537271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.537271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.537271 (E_RNA) where: Base-Base interactions energy: -634.203 where: short stacking energy: -280.503 Base-Backbone interact. energy: -1.058 local terms energy: -288.276247 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -83.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -892.713428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.713428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.713428 (E_RNA) where: Base-Base interactions energy: -623.121 where: short stacking energy: -262.722 Base-Backbone interact. energy: -0.110 local terms energy: -269.482256 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -59.497 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -82.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -829.835814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.835814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.835814 (E_RNA) where: Base-Base interactions energy: -576.986 where: short stacking energy: -246.484 Base-Backbone interact. energy: -1.236 local terms energy: -251.613687 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -767.510571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.510571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.510571 (E_RNA) where: Base-Base interactions energy: -521.299 where: short stacking energy: -233.355 Base-Backbone interact. energy: -0.249 local terms energy: -245.962053 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -771.258686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.258686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.258686 (E_RNA) where: Base-Base interactions energy: -551.429 where: short stacking energy: -214.496 Base-Backbone interact. energy: -0.553 local terms energy: -219.276559 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -729.199186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.199186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.199186 (E_RNA) where: Base-Base interactions energy: -500.876 where: short stacking energy: -210.798 Base-Backbone interact. energy: -0.161 local terms energy: -228.162242 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -718.355990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.355990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.355990 (E_RNA) where: Base-Base interactions energy: -495.686 where: short stacking energy: -208.433 Base-Backbone interact. energy: 0.902 local terms energy: -223.572273 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -61.376 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -723.265835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.265835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.265835 (E_RNA) where: Base-Base interactions energy: -503.583 where: short stacking energy: -211.811 Base-Backbone interact. energy: -0.664 local terms energy: -219.019063 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -662.543247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.543247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.543247 (E_RNA) where: Base-Base interactions energy: -468.335 where: short stacking energy: -198.228 Base-Backbone interact. energy: -0.049 local terms energy: -194.159177 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -212.461508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.461508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.461508 (E_RNA) where: Base-Base interactions energy: -94.371 where: short stacking energy: -42.622 Base-Backbone interact. energy: -0.757 local terms energy: -117.332924 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: 12.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -921.013129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.013129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.013129 (E_RNA) where: Base-Base interactions energy: -646.419 where: short stacking energy: -271.176 Base-Backbone interact. energy: -0.184 local terms energy: -274.410119 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -80.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -896.618532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.618532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.618532 (E_RNA) where: Base-Base interactions energy: -636.503 where: short stacking energy: -267.033 Base-Backbone interact. energy: -0.034 local terms energy: -260.081495 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -78.522 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: 111 Temperature: 1.000000 Total energy: -839.684686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.684686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.684686 (E_RNA) where: Base-Base interactions energy: -594.342 where: short stacking energy: -251.480 Base-Backbone interact. energy: -0.583 local terms energy: -244.759724 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -781.999126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.999126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.999126 (E_RNA) where: Base-Base interactions energy: -541.149 where: short stacking energy: -224.943 Base-Backbone interact. energy: 0.895 local terms energy: -241.745588 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -62.969 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -741.048410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.048410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.048410 (E_RNA) where: Base-Base interactions energy: -510.272 where: short stacking energy: -216.928 Base-Backbone interact. energy: -0.108 local terms energy: -230.668550 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -55.889 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: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -728.551969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.551969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.551969 (E_RNA) where: Base-Base interactions energy: -495.566 where: short stacking energy: -199.698 Base-Backbone interact. energy: -2.088 local terms energy: -230.898251 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -57.805 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -710.300462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.300462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.300462 (E_RNA) where: Base-Base interactions energy: -488.104 where: short stacking energy: -197.667 Base-Backbone interact. energy: -0.455 local terms energy: -221.741942 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -712.579986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.579986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.579986 (E_RNA) where: Base-Base interactions energy: -486.799 where: short stacking energy: -205.636 Base-Backbone interact. energy: -0.703 local terms energy: -225.078011 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -697.049707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.049707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.049707 (E_RNA) where: Base-Base interactions energy: -479.494 where: short stacking energy: -206.185 Base-Backbone interact. energy: 0.094 local terms energy: -217.649770 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -206.932926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.932926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.932926 (E_RNA) where: Base-Base interactions energy: -85.373 where: short stacking energy: -40.772 Base-Backbone interact. energy: -0.987 local terms energy: -120.573364 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: 10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -925.831085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.831085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.831085 (E_RNA) where: Base-Base interactions energy: -644.554 where: short stacking energy: -283.708 Base-Backbone interact. energy: -0.318 local terms energy: -280.959150 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -86.207 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -906.409427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.409427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.409427 (E_RNA) where: Base-Base interactions energy: -632.869 where: short stacking energy: -278.387 Base-Backbone interact. energy: -0.022 local terms energy: -273.518423 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -85.205 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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -829.738814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.738814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.738814 (E_RNA) where: Base-Base interactions energy: -576.335 where: short stacking energy: -240.449 Base-Backbone interact. energy: -0.278 local terms energy: -253.125528 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -66.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -787.835384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.835384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.835384 (E_RNA) where: Base-Base interactions energy: -537.382 where: short stacking energy: -239.580 Base-Backbone interact. energy: -0.196 local terms energy: -250.256983 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -71.624 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -757.546378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.546378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.546378 (E_RNA) where: Base-Base interactions energy: -522.515 where: short stacking energy: -229.584 Base-Backbone interact. energy: -0.271 local terms energy: -234.761221 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -71.444 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -733.552116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.552116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.552116 (E_RNA) where: Base-Base interactions energy: -507.884 where: short stacking energy: -212.387 Base-Backbone interact. energy: -0.994 local terms energy: -224.673706 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -716.525293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.525293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.525293 (E_RNA) where: Base-Base interactions energy: -505.458 where: short stacking energy: -208.670 Base-Backbone interact. energy: 0.155 local terms energy: -211.221727 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -57.176 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: 112 Temperature: 1.250000 Total energy: -706.458833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.458833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.458833 (E_RNA) where: Base-Base interactions energy: -502.246 where: short stacking energy: -208.754 Base-Backbone interact. energy: 0.531 local terms energy: -204.744137 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -669.890589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.890589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.890589 (E_RNA) where: Base-Base interactions energy: -463.865 where: short stacking energy: -182.411 Base-Backbone interact. energy: 0.513 local terms energy: -206.538567 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -46.308 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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -219.440077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.440077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.440077 (E_RNA) where: Base-Base interactions energy: -104.296 where: short stacking energy: -63.871 Base-Backbone interact. energy: 3.012 local terms energy: -118.156123 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: 5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -931.654596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.654596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.654596 (E_RNA) where: Base-Base interactions energy: -665.997 where: short stacking energy: -279.141 Base-Backbone interact. energy: -1.600 local terms energy: -264.058533 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -80.488 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -909.073058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.073058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.073058 (E_RNA) where: Base-Base interactions energy: -637.776 where: short stacking energy: -274.988 Base-Backbone interact. energy: -0.652 local terms energy: -270.644597 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -81.677 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -795.304240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.304240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.304240 (E_RNA) where: Base-Base interactions energy: -550.127 where: short stacking energy: -233.947 Base-Backbone interact. energy: -1.693 local terms energy: -243.484658 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -62.041 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: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -806.775647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.775647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.775647 (E_RNA) where: Base-Base interactions energy: -559.821 where: short stacking energy: -239.449 Base-Backbone interact. energy: -0.315 local terms energy: -246.638952 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -64.946 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -759.806802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.806802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.806802 (E_RNA) where: Base-Base interactions energy: -525.026 where: short stacking energy: -218.473 Base-Backbone interact. energy: 0.331 local terms energy: -235.111756 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -57.117 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -723.498532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.498532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.498532 (E_RNA) where: Base-Base interactions energy: -514.653 where: short stacking energy: -208.783 Base-Backbone interact. energy: -0.228 local terms energy: -208.617217 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -57.556 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -728.699666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.699666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.699666 (E_RNA) where: Base-Base interactions energy: -489.724 where: short stacking energy: -198.323 Base-Backbone interact. energy: 2.264 local terms energy: -241.239920 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -63.063 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -679.145554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.145554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.145554 (E_RNA) where: Base-Base interactions energy: -500.873 where: short stacking energy: -205.461 Base-Backbone interact. energy: 2.549 local terms energy: -180.821124 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -690.221488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.221488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.221488 (E_RNA) where: Base-Base interactions energy: -484.231 where: short stacking energy: -186.230 Base-Backbone interact. energy: 2.139 local terms energy: -208.129134 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -208.576475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.576475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.576475 (E_RNA) where: Base-Base interactions energy: -90.260 where: short stacking energy: -72.388 Base-Backbone interact. energy: -1.941 local terms energy: -116.375981 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: 3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -927.380518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.380518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.380518 (E_RNA) where: Base-Base interactions energy: -649.118 where: short stacking energy: -273.675 Base-Backbone interact. energy: -0.033 local terms energy: -278.229808 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -81.239 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -903.663238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.663238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.663238 (E_RNA) where: Base-Base interactions energy: -631.817 where: short stacking energy: -261.880 Base-Backbone interact. energy: 0.127 local terms energy: -271.972815 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -810.178879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.178879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.178879 (E_RNA) where: Base-Base interactions energy: -565.039 where: short stacking energy: -250.006 Base-Backbone interact. energy: -0.177 local terms energy: -244.963525 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -69.095 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: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -784.224309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.224309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.224309 (E_RNA) where: Base-Base interactions energy: -543.584 where: short stacking energy: -221.211 Base-Backbone interact. energy: -0.906 local terms energy: -239.734674 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -750.993922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.993922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.993922 (E_RNA) where: Base-Base interactions energy: -525.817 where: short stacking energy: -216.550 Base-Backbone interact. energy: -0.135 local terms energy: -225.041315 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -64.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -708.536871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.536871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.536871 (E_RNA) where: Base-Base interactions energy: -472.766 where: short stacking energy: -200.130 Base-Backbone interact. energy: -0.076 local terms energy: -235.694587 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -719.685660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.685660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.685660 (E_RNA) where: Base-Base interactions energy: -491.773 where: short stacking energy: -193.079 Base-Backbone interact. energy: 0.800 local terms energy: -228.712362 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -705.295395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.295395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.295395 (E_RNA) where: Base-Base interactions energy: -497.976 where: short stacking energy: -198.317 Base-Backbone interact. energy: 0.135 local terms energy: -207.454332 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -690.542654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.542654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.542654 (E_RNA) where: Base-Base interactions energy: -486.267 where: short stacking energy: -193.470 Base-Backbone interact. energy: -1.616 local terms energy: -202.659425 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -216.857001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.857001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.857001 (E_RNA) where: Base-Base interactions energy: -76.391 where: short stacking energy: -61.780 Base-Backbone interact. energy: -1.217 local terms energy: -139.249639 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: 5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -933.202005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.202005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.202005 (E_RNA) where: Base-Base interactions energy: -646.789 where: short stacking energy: -287.962 Base-Backbone interact. energy: -0.417 local terms energy: -285.996206 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -86.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -901.710663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.710663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.710663 (E_RNA) where: Base-Base interactions energy: -635.675 where: short stacking energy: -274.742 Base-Backbone interact. energy: 0.201 local terms energy: -266.236704 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -85.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -836.612168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.612168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.612168 (E_RNA) where: Base-Base interactions energy: -565.976 where: short stacking energy: -261.644 Base-Backbone interact. energy: -0.018 local terms energy: -270.617419 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -81.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -793.523150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.523150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.523150 (E_RNA) where: Base-Base interactions energy: -548.045 where: short stacking energy: -240.852 Base-Backbone interact. energy: -0.064 local terms energy: -245.414014 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -756.224834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.224834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.224834 (E_RNA) where: Base-Base interactions energy: -520.303 where: short stacking energy: -226.118 Base-Backbone interact. energy: -0.204 local terms energy: -235.717987 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -61.248 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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -728.485250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.485250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.485250 (E_RNA) where: Base-Base interactions energy: -509.459 where: short stacking energy: -210.989 Base-Backbone interact. energy: 1.838 local terms energy: -220.863911 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -701.214196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.214196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.214196 (E_RNA) where: Base-Base interactions energy: -498.830 where: short stacking energy: -201.261 Base-Backbone interact. energy: -0.906 local terms energy: -201.478808 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -54.240 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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -714.139759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.139759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.139759 (E_RNA) where: Base-Base interactions energy: -487.203 where: short stacking energy: -201.925 Base-Backbone interact. energy: -0.217 local terms energy: -226.719172 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -674.026511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.026511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.026511 (E_RNA) where: Base-Base interactions energy: -465.640 where: short stacking energy: -203.891 Base-Backbone interact. energy: -0.565 local terms energy: -207.820946 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -227.255979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.255979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.255979 (E_RNA) where: Base-Base interactions energy: -111.982 where: short stacking energy: -60.087 Base-Backbone interact. energy: 0.991 local terms energy: -116.264686 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: 7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -924.311394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.311394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.311394 (E_RNA) where: Base-Base interactions energy: -648.938 where: short stacking energy: -275.207 Base-Backbone interact. energy: -0.064 local terms energy: -275.309489 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -84.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -889.732056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.732056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.732056 (E_RNA) where: Base-Base interactions energy: -622.128 where: short stacking energy: -270.638 Base-Backbone interact. energy: -0.151 local terms energy: -267.453369 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -84.515 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: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -797.054092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.054092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.054092 (E_RNA) where: Base-Base interactions energy: -538.160 where: short stacking energy: -224.570 Base-Backbone interact. energy: -0.155 local terms energy: -258.739371 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -790.730725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.730725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.730725 (E_RNA) where: Base-Base interactions energy: -547.429 where: short stacking energy: -233.339 Base-Backbone interact. energy: -0.417 local terms energy: -242.884767 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -71.780 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -762.567184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.567184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.567184 (E_RNA) where: Base-Base interactions energy: -561.154 where: short stacking energy: -223.085 Base-Backbone interact. energy: 1.004 local terms energy: -202.416726 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -53.168 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -750.249577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.249577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.249577 (E_RNA) where: Base-Base interactions energy: -526.431 where: short stacking energy: -218.950 Base-Backbone interact. energy: -1.123 local terms energy: -222.696098 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -62.060 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: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -722.698689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.698689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.698689 (E_RNA) where: Base-Base interactions energy: -494.680 where: short stacking energy: -202.007 Base-Backbone interact. energy: -0.263 local terms energy: -227.756485 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -56.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -663.487782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.487782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.487782 (E_RNA) where: Base-Base interactions energy: -465.807 where: short stacking energy: -184.210 Base-Backbone interact. energy: -0.857 local terms energy: -196.823293 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -669.860461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.860461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.860461 (E_RNA) where: Base-Base interactions energy: -478.402 where: short stacking energy: -183.702 Base-Backbone interact. energy: -0.541 local terms energy: -190.917593 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -216.212314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.212314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.212314 (E_RNA) where: Base-Base interactions energy: -79.708 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.885 local terms energy: -135.619919 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: 9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -924.735583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.735583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.735583 (E_RNA) where: Base-Base interactions energy: -645.126 where: short stacking energy: -282.233 Base-Backbone interact. energy: -0.325 local terms energy: -279.284593 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -85.043 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -905.008450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.008450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.008450 (E_RNA) where: Base-Base interactions energy: -623.326 where: short stacking energy: -261.822 Base-Backbone interact. energy: -1.169 local terms energy: -280.513681 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -83.601 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -840.950068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.950068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.950068 (E_RNA) where: Base-Base interactions energy: -581.858 where: short stacking energy: -238.224 Base-Backbone interact. energy: -1.227 local terms energy: -257.865410 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -75.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -804.356257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.356257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.356257 (E_RNA) where: Base-Base interactions energy: -536.825 where: short stacking energy: -237.023 Base-Backbone interact. energy: 0.817 local terms energy: -268.348434 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -74.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -756.496496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.496496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.496496 (E_RNA) where: Base-Base interactions energy: -520.621 where: short stacking energy: -214.708 Base-Backbone interact. energy: -0.266 local terms energy: -235.609588 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -712.803813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.803813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.803813 (E_RNA) where: Base-Base interactions energy: -496.824 where: short stacking energy: -208.731 Base-Backbone interact. energy: -0.803 local terms energy: -215.176727 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -51.795 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -715.193046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.193046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.193046 (E_RNA) where: Base-Base interactions energy: -501.686 where: short stacking energy: -199.612 Base-Backbone interact. energy: -0.477 local terms energy: -213.030103 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -699.600391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.600391 (E_RNA) where: Base-Base interactions energy: -489.102 where: short stacking energy: -207.912 Base-Backbone interact. energy: -0.034 local terms energy: -210.464220 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -54.373 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: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -683.845695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.845695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.845695 (E_RNA) where: Base-Base interactions energy: -470.537 where: short stacking energy: -192.791 Base-Backbone interact. energy: -0.839 local terms energy: -212.469359 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -58.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -218.241283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.241283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.241283 (E_RNA) where: Base-Base interactions energy: -68.952 where: short stacking energy: -52.062 Base-Backbone interact. energy: -0.889 local terms energy: -148.400468 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: 3.241 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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -918.453976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.453976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.453976 (E_RNA) where: Base-Base interactions energy: -643.683 where: short stacking energy: -273.616 Base-Backbone interact. energy: -0.597 local terms energy: -274.174195 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -914.496757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.496757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.496757 (E_RNA) where: Base-Base interactions energy: -638.229 where: short stacking energy: -276.229 Base-Backbone interact. energy: -0.954 local terms energy: -275.314228 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -86.110 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -833.075964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.075964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.075964 (E_RNA) where: Base-Base interactions energy: -573.117 where: short stacking energy: -240.159 Base-Backbone interact. energy: -0.116 local terms energy: -259.843549 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -69.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -787.109938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.109938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.109938 (E_RNA) where: Base-Base interactions energy: -542.917 where: short stacking energy: -235.496 Base-Backbone interact. energy: -0.447 local terms energy: -243.745973 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -70.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -763.242856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.242856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.242856 (E_RNA) where: Base-Base interactions energy: -528.426 where: short stacking energy: -224.758 Base-Backbone interact. energy: 0.869 local terms energy: -235.686233 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -61.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -721.072755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.072755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.072755 (E_RNA) where: Base-Base interactions energy: -493.503 where: short stacking energy: -210.954 Base-Backbone interact. energy: -0.036 local terms energy: -227.533747 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -64.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -725.809443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.809443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.809443 (E_RNA) where: Base-Base interactions energy: -501.086 where: short stacking energy: -206.853 Base-Backbone interact. energy: -0.930 local terms energy: -223.793278 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -60.321 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -710.373137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.373137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.373137 (E_RNA) where: Base-Base interactions energy: -499.235 where: short stacking energy: -204.220 Base-Backbone interact. energy: -0.898 local terms energy: -210.240451 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -58.269 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: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -684.287558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.287558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.287558 (E_RNA) where: Base-Base interactions energy: -481.651 where: short stacking energy: -190.406 Base-Backbone interact. energy: 1.074 local terms energy: -203.710727 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -59.856 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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -223.032933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.032933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.032933 (E_RNA) where: Base-Base interactions energy: -87.646 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.980 local terms energy: -134.406589 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -930.284739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.284739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.284739 (E_RNA) where: Base-Base interactions energy: -637.547 where: short stacking energy: -278.699 Base-Backbone interact. energy: -0.019 local terms energy: -292.718688 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -88.310 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -903.599406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.599406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.599406 (E_RNA) where: Base-Base interactions energy: -621.256 where: short stacking energy: -262.378 Base-Backbone interact. energy: -0.141 local terms energy: -282.202724 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -88.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -802.138974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.138974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.138974 (E_RNA) where: Base-Base interactions energy: -551.596 where: short stacking energy: -239.572 Base-Backbone interact. energy: -0.307 local terms energy: -250.235745 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -61.086 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: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -759.669857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.669857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.669857 (E_RNA) where: Base-Base interactions energy: -523.626 where: short stacking energy: -222.024 Base-Backbone interact. energy: -0.146 local terms energy: -235.897624 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -733.777695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.777695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.777695 (E_RNA) where: Base-Base interactions energy: -499.301 where: short stacking energy: -216.352 Base-Backbone interact. energy: -0.826 local terms energy: -233.651275 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -64.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -738.986337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.986337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.986337 (E_RNA) where: Base-Base interactions energy: -491.502 where: short stacking energy: -222.191 Base-Backbone interact. energy: -0.173 local terms energy: -247.311823 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -67.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -696.516802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.516802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.516802 (E_RNA) where: Base-Base interactions energy: -500.794 where: short stacking energy: -202.086 Base-Backbone interact. energy: 1.462 local terms energy: -197.184737 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -680.836847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.836847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.836847 (E_RNA) where: Base-Base interactions energy: -472.928 where: short stacking energy: -200.706 Base-Backbone interact. energy: -0.150 local terms energy: -207.758899 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -50.887 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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -674.356847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.356847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.356847 (E_RNA) where: Base-Base interactions energy: -463.450 where: short stacking energy: -196.130 Base-Backbone interact. energy: -0.193 local terms energy: -210.713688 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -191.809763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.809763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.809763 (E_RNA) where: Base-Base interactions energy: -69.709 where: short stacking energy: -68.257 Base-Backbone interact. energy: -2.144 local terms energy: -119.956174 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: 4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -910.211243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.211243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.211243 (E_RNA) where: Base-Base interactions energy: -635.911 where: short stacking energy: -272.499 Base-Backbone interact. energy: -0.733 local terms energy: -273.566777 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -82.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -904.813354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.813354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.813354 (E_RNA) where: Base-Base interactions energy: -626.144 where: short stacking energy: -271.724 Base-Backbone interact. energy: -0.009 local terms energy: -278.660532 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -83.407 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -817.397100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.397100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.397100 (E_RNA) where: Base-Base interactions energy: -567.904 where: short stacking energy: -244.599 Base-Backbone interact. energy: -0.281 local terms energy: -249.212577 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -778.692478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.692478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.692478 (E_RNA) where: Base-Base interactions energy: -532.113 where: short stacking energy: -234.032 Base-Backbone interact. energy: -0.732 local terms energy: -245.847950 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -73.344 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -767.181853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.181853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.181853 (E_RNA) where: Base-Base interactions energy: -525.291 where: short stacking energy: -219.554 Base-Backbone interact. energy: -0.581 local terms energy: -241.310221 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -754.189104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.189104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.189104 (E_RNA) where: Base-Base interactions energy: -528.362 where: short stacking energy: -220.447 Base-Backbone interact. energy: 1.134 local terms energy: -226.960916 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -713.539720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.539720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.539720 (E_RNA) where: Base-Base interactions energy: -479.793 where: short stacking energy: -202.726 Base-Backbone interact. energy: 2.196 local terms energy: -235.942971 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -659.869096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.869096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.869096 (E_RNA) where: Base-Base interactions energy: -466.965 where: short stacking energy: -191.446 Base-Backbone interact. energy: -0.209 local terms energy: -192.695393 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -48.943 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: 120 Temperature: 1.300000 Total energy: -678.551279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.551279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.551279 (E_RNA) where: Base-Base interactions energy: -456.473 where: short stacking energy: -190.464 Base-Backbone interact. energy: -1.013 local terms energy: -221.065884 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -201.951118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.951118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.951118 (E_RNA) where: Base-Base interactions energy: -72.708 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.200 local terms energy: -129.042985 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: 3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -903.620516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.620516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.620516 (E_RNA) where: Base-Base interactions energy: -632.105 where: short stacking energy: -266.977 Base-Backbone interact. energy: -0.555 local terms energy: -270.960640 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -78.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -899.198763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.198763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.198763 (E_RNA) where: Base-Base interactions energy: -625.970 where: short stacking energy: -278.245 Base-Backbone interact. energy: -0.337 local terms energy: -272.892235 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -83.240 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -834.837373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.837373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.837373 (E_RNA) where: Base-Base interactions energy: -588.932 where: short stacking energy: -255.838 Base-Backbone interact. energy: -0.584 local terms energy: -245.321453 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -73.871 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -784.568394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.568394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.568394 (E_RNA) where: Base-Base interactions energy: -537.311 where: short stacking energy: -227.892 Base-Backbone interact. energy: -0.290 local terms energy: -246.967048 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -65.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -749.889016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.889016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.889016 (E_RNA) where: Base-Base interactions energy: -521.078 where: short stacking energy: -222.269 Base-Backbone interact. energy: -2.826 local terms energy: -225.985477 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -64.115 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: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -740.809357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.809357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.809357 (E_RNA) where: Base-Base interactions energy: -520.876 where: short stacking energy: -219.250 Base-Backbone interact. energy: -0.344 local terms energy: -219.589337 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -58.628 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -740.902540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.902540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.902540 (E_RNA) where: Base-Base interactions energy: -517.133 where: short stacking energy: -201.278 Base-Backbone interact. energy: -0.232 local terms energy: -223.537148 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -706.374974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.374974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.374974 (E_RNA) where: Base-Base interactions energy: -485.106 where: short stacking energy: -195.089 Base-Backbone interact. energy: -0.563 local terms energy: -220.705960 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -667.280514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.280514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.280514 (E_RNA) where: Base-Base interactions energy: -472.070 where: short stacking energy: -204.135 Base-Backbone interact. energy: -0.115 local terms energy: -195.095682 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -199.723263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.723263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.723263 (E_RNA) where: Base-Base interactions energy: -89.195 where: short stacking energy: -71.571 Base-Backbone interact. energy: -1.335 local terms energy: -109.193327 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: 3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -927.673147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.673147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.673147 (E_RNA) where: Base-Base interactions energy: -643.201 where: short stacking energy: -284.704 Base-Backbone interact. energy: -0.009 local terms energy: -284.462568 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -87.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -894.002126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.002126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.002126 (E_RNA) where: Base-Base interactions energy: -623.680 where: short stacking energy: -268.301 Base-Backbone interact. energy: 0.195 local terms energy: -270.516441 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -80.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -788.202949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.202949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.202949 (E_RNA) where: Base-Base interactions energy: -544.039 where: short stacking energy: -236.817 Base-Backbone interact. energy: -0.513 local terms energy: -243.651009 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -63.933 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -779.275430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.275430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.275430 (E_RNA) where: Base-Base interactions energy: -536.237 where: short stacking energy: -227.521 Base-Backbone interact. energy: 0.905 local terms energy: -243.942905 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -64.388 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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -755.259311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.259311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.259311 (E_RNA) where: Base-Base interactions energy: -520.334 where: short stacking energy: -219.183 Base-Backbone interact. energy: -0.457 local terms energy: -234.467861 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -736.106804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.106804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.106804 (E_RNA) where: Base-Base interactions energy: -512.318 where: short stacking energy: -219.604 Base-Backbone interact. energy: -0.489 local terms energy: -223.300200 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -63.410 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -704.907317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.907317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.907317 (E_RNA) where: Base-Base interactions energy: -487.267 where: short stacking energy: -203.119 Base-Backbone interact. energy: -0.027 local terms energy: -217.612619 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -706.972299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.972299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.972299 (E_RNA) where: Base-Base interactions energy: -497.687 where: short stacking energy: -197.303 Base-Backbone interact. energy: -0.363 local terms energy: -208.922359 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -640.948438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.948438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.948438 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -184.563 Base-Backbone interact. energy: -1.004 local terms energy: -199.017540 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -210.642532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.642532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.642532 (E_RNA) where: Base-Base interactions energy: -65.414 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.716 local terms energy: -144.512427 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: 4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -905.163302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.163302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.163302 (E_RNA) where: Base-Base interactions energy: -631.281 where: short stacking energy: -267.813 Base-Backbone interact. energy: -0.134 local terms energy: -273.749185 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -81.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -830.979229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.979229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.979229 (E_RNA) where: Base-Base interactions energy: -566.629 where: short stacking energy: -269.280 Base-Backbone interact. energy: -0.343 local terms energy: -264.007813 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -73.498 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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -882.182303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.182303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.182303 (E_RNA) where: Base-Base interactions energy: -614.362 where: short stacking energy: -260.735 Base-Backbone interact. energy: -0.232 local terms energy: -267.587967 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -75.012 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: 123 Temperature: 1.050000 Total energy: -760.504473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.504473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.504473 (E_RNA) where: Base-Base interactions energy: -517.596 where: short stacking energy: -220.410 Base-Backbone interact. energy: -0.508 local terms energy: -242.400898 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -60.884 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -761.093813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.093813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.093813 (E_RNA) where: Base-Base interactions energy: -532.618 where: short stacking energy: -224.203 Base-Backbone interact. energy: -1.121 local terms energy: -227.355430 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -69.492 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: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -731.215453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.215453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.215453 (E_RNA) where: Base-Base interactions energy: -495.160 where: short stacking energy: -199.705 Base-Backbone interact. energy: 0.080 local terms energy: -236.135119 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -53.543 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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -699.188373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.188373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.188373 (E_RNA) where: Base-Base interactions energy: -489.272 where: short stacking energy: -194.958 Base-Backbone interact. energy: -0.385 local terms energy: -209.531467 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -54.511 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -701.936039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.936039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.936039 (E_RNA) where: Base-Base interactions energy: -486.291 where: short stacking energy: -218.948 Base-Backbone interact. energy: -0.413 local terms energy: -215.231830 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -645.445823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.445823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.445823 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -193.051 Base-Backbone interact. energy: -1.368 local terms energy: -201.728949 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -55.310 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -219.431414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.431414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.431414 (E_RNA) where: Base-Base interactions energy: -96.833 where: short stacking energy: -48.557 Base-Backbone interact. energy: 0.797 local terms energy: -123.395206 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: 2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -918.406787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.406787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.406787 (E_RNA) where: Base-Base interactions energy: -639.256 where: short stacking energy: -276.787 Base-Backbone interact. energy: -0.279 local terms energy: -278.871168 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -79.886 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -829.561256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.561256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.561256 (E_RNA) where: Base-Base interactions energy: -571.313 where: short stacking energy: -261.776 Base-Backbone interact. energy: 0.596 local terms energy: -258.844183 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -78.641 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: 124 Temperature: 1.000000 Total energy: -874.473703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.473703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.473703 (E_RNA) where: Base-Base interactions energy: -614.986 where: short stacking energy: -263.192 Base-Backbone interact. energy: 3.625 local terms energy: -263.113049 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -80.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -751.629857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.629857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.629857 (E_RNA) where: Base-Base interactions energy: -523.107 where: short stacking energy: -223.172 Base-Backbone interact. energy: -0.562 local terms energy: -227.960930 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -59.215 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -767.616697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.616697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.616697 (E_RNA) where: Base-Base interactions energy: -545.749 where: short stacking energy: -228.708 Base-Backbone interact. energy: -1.369 local terms energy: -220.499213 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -747.826767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.826767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.826767 (E_RNA) where: Base-Base interactions energy: -511.825 where: short stacking energy: -225.417 Base-Backbone interact. energy: -1.082 local terms energy: -234.919259 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -68.649 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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -709.821682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.821682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.821682 (E_RNA) where: Base-Base interactions energy: -497.283 where: short stacking energy: -196.162 Base-Backbone interact. energy: 1.301 local terms energy: -213.840494 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -687.113862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.113862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.113862 (E_RNA) where: Base-Base interactions energy: -498.885 where: short stacking energy: -209.252 Base-Backbone interact. energy: 0.631 local terms energy: -188.859899 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -637.684317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.684317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.684317 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -180.438 Base-Backbone interact. energy: -0.446 local terms energy: -199.782694 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -206.141215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.141215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.141215 (E_RNA) where: Base-Base interactions energy: -71.815 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.253 local terms energy: -134.073364 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: 7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -912.048171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.048171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.048171 (E_RNA) where: Base-Base interactions energy: -643.740 where: short stacking energy: -283.653 Base-Backbone interact. energy: -0.552 local terms energy: -267.756067 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -82.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -892.496191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.496191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.496191 (E_RNA) where: Base-Base interactions energy: -636.099 where: short stacking energy: -257.971 Base-Backbone interact. energy: 0.849 local terms energy: -257.246425 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -76.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -798.514241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.514241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.514241 (E_RNA) where: Base-Base interactions energy: -548.373 where: short stacking energy: -226.486 Base-Backbone interact. energy: -0.087 local terms energy: -250.053864 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -72.196 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -763.436578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.436578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.436578 (E_RNA) where: Base-Base interactions energy: -534.378 where: short stacking energy: -234.576 Base-Backbone interact. energy: -0.066 local terms energy: -228.992951 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -761.697502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.697502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.697502 (E_RNA) where: Base-Base interactions energy: -521.173 where: short stacking energy: -220.038 Base-Backbone interact. energy: -0.985 local terms energy: -239.539417 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -63.681 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -742.836871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.836871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.836871 (E_RNA) where: Base-Base interactions energy: -516.831 where: short stacking energy: -215.017 Base-Backbone interact. energy: -0.175 local terms energy: -225.830658 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -54.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -708.386685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.386685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.386685 (E_RNA) where: Base-Base interactions energy: -490.922 where: short stacking energy: -200.836 Base-Backbone interact. energy: -0.525 local terms energy: -216.939392 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -53.701 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -704.971255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.971255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.971255 (E_RNA) where: Base-Base interactions energy: -484.008 where: short stacking energy: -195.392 Base-Backbone interact. energy: 1.989 local terms energy: -222.952453 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -49.455 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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -664.321870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.321870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.321870 (E_RNA) where: Base-Base interactions energy: -474.050 where: short stacking energy: -184.960 Base-Backbone interact. energy: -0.765 local terms energy: -189.506708 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -214.342709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.342709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.342709 (E_RNA) where: Base-Base interactions energy: -58.147 where: short stacking energy: -55.156 Base-Backbone interact. energy: -2.584 local terms energy: -153.611154 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: 2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -913.897057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.897057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.897057 (E_RNA) where: Base-Base interactions energy: -640.892 where: short stacking energy: -274.357 Base-Backbone interact. energy: -0.594 local terms energy: -272.410918 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -84.207 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -909.409793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.409793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.409793 (E_RNA) where: Base-Base interactions energy: -647.370 where: short stacking energy: -277.406 Base-Backbone interact. energy: 0.101 local terms energy: -262.141034 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -75.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -780.506583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.506583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.506583 (E_RNA) where: Base-Base interactions energy: -547.437 where: short stacking energy: -235.448 Base-Backbone interact. energy: 0.235 local terms energy: -233.304735 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -785.547276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.547276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.547276 (E_RNA) where: Base-Base interactions energy: -540.274 where: short stacking energy: -232.364 Base-Backbone interact. energy: 3.374 local terms energy: -248.647494 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -62.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -755.312842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.312842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.312842 (E_RNA) where: Base-Base interactions energy: -516.092 where: short stacking energy: -214.749 Base-Backbone interact. energy: 2.620 local terms energy: -241.841217 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -738.672304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.672304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.672304 (E_RNA) where: Base-Base interactions energy: -498.493 where: short stacking energy: -208.431 Base-Backbone interact. energy: -1.325 local terms energy: -238.854542 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -709.354617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.354617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.354617 (E_RNA) where: Base-Base interactions energy: -495.950 where: short stacking energy: -206.871 Base-Backbone interact. energy: -0.134 local terms energy: -213.270018 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -715.853166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.853166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.853166 (E_RNA) where: Base-Base interactions energy: -495.693 where: short stacking energy: -203.863 Base-Backbone interact. energy: 0.464 local terms energy: -220.623886 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -666.223070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.223070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.223070 (E_RNA) where: Base-Base interactions energy: -474.798 where: short stacking energy: -198.383 Base-Backbone interact. energy: -0.311 local terms energy: -191.113959 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -200.144816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.144816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.144816 (E_RNA) where: Base-Base interactions energy: -50.245 where: short stacking energy: -51.945 Base-Backbone interact. energy: -0.993 local terms energy: -148.906768 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -915.259266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.259266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.259266 (E_RNA) where: Base-Base interactions energy: -640.354 where: short stacking energy: -291.171 Base-Backbone interact. energy: -0.399 local terms energy: -274.506196 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -57.798 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -81.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -891.143773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.143773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.143773 (E_RNA) where: Base-Base interactions energy: -616.949 where: short stacking energy: -258.518 Base-Backbone interact. energy: -0.892 local terms energy: -273.302899 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -779.718924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.718924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.718924 (E_RNA) where: Base-Base interactions energy: -529.232 where: short stacking energy: -232.256 Base-Backbone interact. energy: 1.148 local terms energy: -251.635028 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -70.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -772.473662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.473662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.473662 (E_RNA) where: Base-Base interactions energy: -526.263 where: short stacking energy: -236.450 Base-Backbone interact. energy: -0.531 local terms energy: -245.679326 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -761.706813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.706813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.706813 (E_RNA) where: Base-Base interactions energy: -530.914 where: short stacking energy: -228.418 Base-Backbone interact. energy: 0.056 local terms energy: -230.848928 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -64.461 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: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -737.412317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.412317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.412317 (E_RNA) where: Base-Base interactions energy: -505.663 where: short stacking energy: -216.593 Base-Backbone interact. energy: -0.164 local terms energy: -231.585215 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -714.637354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.637354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.637354 (E_RNA) where: Base-Base interactions energy: -494.678 where: short stacking energy: -190.227 Base-Backbone interact. energy: -1.135 local terms energy: -218.824325 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -703.967974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.967974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.967974 (E_RNA) where: Base-Base interactions energy: -469.379 where: short stacking energy: -196.253 Base-Backbone interact. energy: -1.282 local terms energy: -233.306618 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -685.479833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.479833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.479833 (E_RNA) where: Base-Base interactions energy: -488.643 where: short stacking energy: -197.615 Base-Backbone interact. energy: -0.259 local terms energy: -196.577228 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -211.473633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.473633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.473633 (E_RNA) where: Base-Base interactions energy: -74.419 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.508 local terms energy: -136.546707 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: 9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -912.564789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.564789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.564789 (E_RNA) where: Base-Base interactions energy: -641.164 where: short stacking energy: -278.677 Base-Backbone interact. energy: -0.187 local terms energy: -271.214687 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -83.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -897.613303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.613303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.613303 (E_RNA) where: Base-Base interactions energy: -627.596 where: short stacking energy: -262.852 Base-Backbone interact. energy: -0.018 local terms energy: -269.999086 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -80.356 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -805.322385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.322385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.322385 (E_RNA) where: Base-Base interactions energy: -546.357 where: short stacking energy: -238.802 Base-Backbone interact. energy: -0.836 local terms energy: -258.129698 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -71.602 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -780.527223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.527223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.527223 (E_RNA) where: Base-Base interactions energy: -547.477 where: short stacking energy: -250.196 Base-Backbone interact. energy: -0.368 local terms energy: -232.681973 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -73.200 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -768.167674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.167674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.167674 (E_RNA) where: Base-Base interactions energy: -518.102 where: short stacking energy: -217.405 Base-Backbone interact. energy: -0.767 local terms energy: -249.298622 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -67.039 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: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -723.757993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.757993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.757993 (E_RNA) where: Base-Base interactions energy: -499.477 where: short stacking energy: -208.638 Base-Backbone interact. energy: -0.251 local terms energy: -224.030664 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -714.779044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.779044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.779044 (E_RNA) where: Base-Base interactions energy: -491.952 where: short stacking energy: -193.036 Base-Backbone interact. energy: -0.493 local terms energy: -222.334563 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -681.626879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.626879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.626879 (E_RNA) where: Base-Base interactions energy: -458.744 where: short stacking energy: -183.555 Base-Backbone interact. energy: -0.413 local terms energy: -222.470149 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -667.066570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.066570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.066570 (E_RNA) where: Base-Base interactions energy: -459.789 where: short stacking energy: -184.133 Base-Backbone interact. energy: -0.732 local terms energy: -206.545085 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -212.140582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.140582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.140582 (E_RNA) where: Base-Base interactions energy: -80.891 where: short stacking energy: -64.848 Base-Backbone interact. energy: -2.112 local terms energy: -129.136988 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: 8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -896.701264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.701264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.701264 (E_RNA) where: Base-Base interactions energy: -630.695 where: short stacking energy: -265.361 Base-Backbone interact. energy: -0.841 local terms energy: -265.165778 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -80.053 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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -899.522987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.522987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.522987 (E_RNA) where: Base-Base interactions energy: -637.482 where: short stacking energy: -266.484 Base-Backbone interact. energy: -0.276 local terms energy: -261.765314 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -81.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -780.683717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.683717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.683717 (E_RNA) where: Base-Base interactions energy: -534.984 where: short stacking energy: -220.628 Base-Backbone interact. energy: 0.633 local terms energy: -246.332926 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -61.592 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -764.402829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.402829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.402829 (E_RNA) where: Base-Base interactions energy: -538.135 where: short stacking energy: -228.161 Base-Backbone interact. energy: -0.514 local terms energy: -225.753711 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -64.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -760.682003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.682003 (E_RNA) where: Base-Base interactions energy: -521.749 where: short stacking energy: -223.096 Base-Backbone interact. energy: -0.511 local terms energy: -238.421406 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -737.664897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.664897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.664897 (E_RNA) where: Base-Base interactions energy: -511.620 where: short stacking energy: -218.615 Base-Backbone interact. energy: -1.447 local terms energy: -224.598781 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -61.087 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: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -709.832568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.832568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.832568 (E_RNA) where: Base-Base interactions energy: -483.232 where: short stacking energy: -197.615 Base-Backbone interact. energy: -0.067 local terms energy: -226.533170 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -56.242 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -683.289305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.289305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.289305 (E_RNA) where: Base-Base interactions energy: -473.039 where: short stacking energy: -189.641 Base-Backbone interact. energy: -0.143 local terms energy: -210.107493 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -639.119064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.119064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.119064 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.914 local terms energy: -199.487193 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -214.489128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.489128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.489128 (E_RNA) where: Base-Base interactions energy: -79.541 where: short stacking energy: -77.656 Base-Backbone interact. energy: -0.062 local terms energy: -134.886065 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -5.166 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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -913.356924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.356924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.356924 (E_RNA) where: Base-Base interactions energy: -634.667 where: short stacking energy: -268.177 Base-Backbone interact. energy: -0.195 local terms energy: -278.495272 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -83.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -883.068189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.068189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.068189 (E_RNA) where: Base-Base interactions energy: -609.343 where: short stacking energy: -255.397 Base-Backbone interact. energy: -0.473 local terms energy: -273.252726 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -78.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -818.951150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.951150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.951150 (E_RNA) where: Base-Base interactions energy: -570.230 where: short stacking energy: -241.686 Base-Backbone interact. energy: -1.323 local terms energy: -247.398654 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -758.849593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.849593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.849593 (E_RNA) where: Base-Base interactions energy: -522.597 where: short stacking energy: -223.790 Base-Backbone interact. energy: -0.162 local terms energy: -236.090560 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -769.596954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.596954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.596954 (E_RNA) where: Base-Base interactions energy: -530.864 where: short stacking energy: -225.497 Base-Backbone interact. energy: -0.453 local terms energy: -238.280056 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -742.910618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.910618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.910618 (E_RNA) where: Base-Base interactions energy: -529.088 where: short stacking energy: -223.841 Base-Backbone interact. energy: -0.336 local terms energy: -213.486780 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -59.945 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -707.481531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.481531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.481531 (E_RNA) where: Base-Base interactions energy: -479.074 where: short stacking energy: -192.929 Base-Backbone interact. energy: -0.042 local terms energy: -228.365702 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -684.246057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.246057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.246057 (E_RNA) where: Base-Base interactions energy: -478.195 where: short stacking energy: -193.820 Base-Backbone interact. energy: -1.078 local terms energy: -204.972495 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -633.685048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.685048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.685048 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -181.243 Base-Backbone interact. energy: -0.502 local terms energy: -189.614943 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -210.693896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.693896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.693896 (E_RNA) where: Base-Base interactions energy: -58.454 where: short stacking energy: -52.791 Base-Backbone interact. energy: -1.330 local terms energy: -150.909871 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -901.642968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.642968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.642968 (E_RNA) where: Base-Base interactions energy: -641.267 where: short stacking energy: -274.364 Base-Backbone interact. energy: -0.719 local terms energy: -259.656323 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -894.065454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.065454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.065454 (E_RNA) where: Base-Base interactions energy: -616.388 where: short stacking energy: -265.242 Base-Backbone interact. energy: -0.186 local terms energy: -277.491944 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -82.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -805.716840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.716840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.716840 (E_RNA) where: Base-Base interactions energy: -552.562 where: short stacking energy: -252.099 Base-Backbone interact. energy: -0.984 local terms energy: -252.170960 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -80.287 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -806.381932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.381932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.381932 (E_RNA) where: Base-Base interactions energy: -552.730 where: short stacking energy: -221.846 Base-Backbone interact. energy: -0.143 local terms energy: -253.508460 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -73.009 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -745.906741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.906741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.906741 (E_RNA) where: Base-Base interactions energy: -509.263 where: short stacking energy: -219.150 Base-Backbone interact. energy: -0.141 local terms energy: -236.503464 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -739.739099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.739099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.739099 (E_RNA) where: Base-Base interactions energy: -517.886 where: short stacking energy: -216.249 Base-Backbone interact. energy: -0.286 local terms energy: -221.566840 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -60.960 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -705.604996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.604996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.604996 (E_RNA) where: Base-Base interactions energy: -506.778 where: short stacking energy: -221.136 Base-Backbone interact. energy: -0.765 local terms energy: -198.062575 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -695.325629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.325629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.325629 (E_RNA) where: Base-Base interactions energy: -473.559 where: short stacking energy: -212.875 Base-Backbone interact. energy: -0.175 local terms energy: -221.591871 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -655.093291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.093291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.093291 (E_RNA) where: Base-Base interactions energy: -461.709 where: short stacking energy: -188.066 Base-Backbone interact. energy: 2.101 local terms energy: -195.484571 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -50.091 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -207.702219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.702219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.702219 (E_RNA) where: Base-Base interactions energy: -69.004 where: short stacking energy: -63.311 Base-Backbone interact. energy: -2.646 local terms energy: -136.052464 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: 5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -906.896694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.896694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.896694 (E_RNA) where: Base-Base interactions energy: -636.341 where: short stacking energy: -282.760 Base-Backbone interact. energy: -0.056 local terms energy: -270.500200 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -84.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -916.494302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.494302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.494302 (E_RNA) where: Base-Base interactions energy: -638.968 where: short stacking energy: -275.502 Base-Backbone interact. energy: -0.085 local terms energy: -277.440587 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -82.900 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: 132 Temperature: 1.000000 Total energy: -860.198557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.198557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.198557 (E_RNA) where: Base-Base interactions energy: -612.519 where: short stacking energy: -254.327 Base-Backbone interact. energy: -0.293 local terms energy: -247.385767 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -817.162870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.162870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.162870 (E_RNA) where: Base-Base interactions energy: -561.725 where: short stacking energy: -250.820 Base-Backbone interact. energy: -0.265 local terms energy: -255.172584 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -78.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -751.998139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.998139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.998139 (E_RNA) where: Base-Base interactions energy: -510.361 where: short stacking energy: -228.101 Base-Backbone interact. energy: -0.382 local terms energy: -241.255995 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -720.158411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.158411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.158411 (E_RNA) where: Base-Base interactions energy: -509.020 where: short stacking energy: -215.102 Base-Backbone interact. energy: -0.495 local terms energy: -210.643193 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -56.756 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -736.546713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.546713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.546713 (E_RNA) where: Base-Base interactions energy: -520.536 where: short stacking energy: -211.116 Base-Backbone interact. energy: -0.514 local terms energy: -215.497254 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -675.057028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.057028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.057028 (E_RNA) where: Base-Base interactions energy: -459.188 where: short stacking energy: -180.895 Base-Backbone interact. energy: -0.841 local terms energy: -215.028180 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -650.107989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.107989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.107989 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -180.122 Base-Backbone interact. energy: -0.106 local terms energy: -216.579130 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -49.991 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: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -209.547717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.547717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.547717 (E_RNA) where: Base-Base interactions energy: -75.023 where: short stacking energy: -54.145 Base-Backbone interact. energy: 4.695 local terms energy: -139.219726 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: 6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -915.308378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.308378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.308378 (E_RNA) where: Base-Base interactions energy: -636.240 where: short stacking energy: -276.318 Base-Backbone interact. energy: -0.283 local terms energy: -278.785312 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -85.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -876.938504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.938504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.938504 (E_RNA) where: Base-Base interactions energy: -613.814 where: short stacking energy: -270.748 Base-Backbone interact. energy: -0.698 local terms energy: -262.427025 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -77.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -874.319382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.319382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.319382 (E_RNA) where: Base-Base interactions energy: -612.603 where: short stacking energy: -257.002 Base-Backbone interact. energy: -0.194 local terms energy: -261.522066 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -79.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -783.799394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.799394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.799394 (E_RNA) where: Base-Base interactions energy: -529.373 where: short stacking energy: -236.939 Base-Backbone interact. energy: -0.107 local terms energy: -254.319183 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -75.612 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: 133 Temperature: 1.100000 Total energy: -771.404321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.404321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.404321 (E_RNA) where: Base-Base interactions energy: -523.300 where: short stacking energy: -230.809 Base-Backbone interact. energy: 1.937 local terms energy: -250.041852 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -68.439 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -733.103797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.103797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.103797 (E_RNA) where: Base-Base interactions energy: -513.498 where: short stacking energy: -204.266 Base-Backbone interact. energy: -0.253 local terms energy: -219.352829 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -713.590275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.590275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.590275 (E_RNA) where: Base-Base interactions energy: -496.348 where: short stacking energy: -216.152 Base-Backbone interact. energy: -0.275 local terms energy: -216.967009 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -678.154685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.154685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.154685 (E_RNA) where: Base-Base interactions energy: -476.293 where: short stacking energy: -196.244 Base-Backbone interact. energy: -0.341 local terms energy: -201.520856 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -633.509251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.509251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.509251 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -203.346 Base-Backbone interact. energy: -0.109 local terms energy: -187.206913 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -207.043792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.043792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.043792 (E_RNA) where: Base-Base interactions energy: -78.659 where: short stacking energy: -50.881 Base-Backbone interact. energy: 2.612 local terms energy: -130.997167 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -906.978566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.978566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.978566 (E_RNA) where: Base-Base interactions energy: -632.919 where: short stacking energy: -275.726 Base-Backbone interact. energy: -0.258 local terms energy: -273.801988 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -83.288 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -898.397813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.397813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.397813 (E_RNA) where: Base-Base interactions energy: -626.531 where: short stacking energy: -272.922 Base-Backbone interact. energy: -0.433 local terms energy: -271.433130 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -82.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -886.036894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.036894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.036894 (E_RNA) where: Base-Base interactions energy: -605.574 where: short stacking energy: -253.200 Base-Backbone interact. energy: 0.225 local terms energy: -280.687965 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -80.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -762.904046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.904046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.904046 (E_RNA) where: Base-Base interactions energy: -514.469 where: short stacking energy: -224.842 Base-Backbone interact. energy: -0.686 local terms energy: -247.749395 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -61.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -748.196644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.196644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.196644 (E_RNA) where: Base-Base interactions energy: -511.468 where: short stacking energy: -217.666 Base-Backbone interact. energy: -0.154 local terms energy: -236.574322 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -62.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -755.967370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.967370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.967370 (E_RNA) where: Base-Base interactions energy: -528.523 where: short stacking energy: -232.635 Base-Backbone interact. energy: 0.456 local terms energy: -227.900302 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -63.099 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -724.212645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.212645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.212645 (E_RNA) where: Base-Base interactions energy: -504.720 where: short stacking energy: -208.203 Base-Backbone interact. energy: 0.380 local terms energy: -219.872386 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -58.787 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: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -693.447856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.447856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.447856 (E_RNA) where: Base-Base interactions energy: -481.922 where: short stacking energy: -201.672 Base-Backbone interact. energy: 0.043 local terms energy: -211.569038 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -648.003505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.003505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.003505 (E_RNA) where: Base-Base interactions energy: -462.775 where: short stacking energy: -190.389 Base-Backbone interact. energy: 1.471 local terms energy: -186.699698 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -206.121701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.121701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.121701 (E_RNA) where: Base-Base interactions energy: -59.968 where: short stacking energy: -48.465 Base-Backbone interact. energy: 0.178 local terms energy: -146.332527 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -910.927145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.927145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.927145 (E_RNA) where: Base-Base interactions energy: -627.570 where: short stacking energy: -261.255 Base-Backbone interact. energy: -0.837 local terms energy: -282.520019 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -78.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -884.920197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.920197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.920197 (E_RNA) where: Base-Base interactions energy: -621.715 where: short stacking energy: -268.399 Base-Backbone interact. energy: -0.635 local terms energy: -262.569813 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -74.193 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -891.819242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.819242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.819242 (E_RNA) where: Base-Base interactions energy: -623.715 where: short stacking energy: -277.069 Base-Backbone interact. energy: -0.780 local terms energy: -267.324570 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -81.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -759.777109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.777109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.777109 (E_RNA) where: Base-Base interactions energy: -508.505 where: short stacking energy: -219.210 Base-Backbone interact. energy: -0.390 local terms energy: -250.882507 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -68.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -770.061664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.061664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.061664 (E_RNA) where: Base-Base interactions energy: -534.963 where: short stacking energy: -236.523 Base-Backbone interact. energy: -0.128 local terms energy: -234.969884 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -69.032 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -736.674712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.674712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.674712 (E_RNA) where: Base-Base interactions energy: -522.311 where: short stacking energy: -218.232 Base-Backbone interact. energy: -0.915 local terms energy: -213.448720 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -51.880 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: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -728.071439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.071439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.071439 (E_RNA) where: Base-Base interactions energy: -509.445 where: short stacking energy: -207.881 Base-Backbone interact. energy: -0.984 local terms energy: -217.642611 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -702.506356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.506356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.506356 (E_RNA) where: Base-Base interactions energy: -498.213 where: short stacking energy: -219.333 Base-Backbone interact. energy: -1.720 local terms energy: -202.573857 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -57.188 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -668.769229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.769229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.769229 (E_RNA) where: Base-Base interactions energy: -484.625 where: short stacking energy: -199.353 Base-Backbone interact. energy: 6.909 local terms energy: -191.053003 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -208.885049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.885049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.885049 (E_RNA) where: Base-Base interactions energy: -90.970 where: short stacking energy: -68.669 Base-Backbone interact. energy: 3.580 local terms energy: -121.494575 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -21.110 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -891.206433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.206433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.206433 (E_RNA) where: Base-Base interactions energy: -617.262 where: short stacking energy: -258.983 Base-Backbone interact. energy: -0.040 local terms energy: -273.903727 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -76.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -877.070931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.070931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.070931 (E_RNA) where: Base-Base interactions energy: -625.873 where: short stacking energy: -274.887 Base-Backbone interact. energy: 1.616 local terms energy: -252.813818 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -78.337 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -893.554770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.554770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.554770 (E_RNA) where: Base-Base interactions energy: -635.703 where: short stacking energy: -278.019 Base-Backbone interact. energy: -0.063 local terms energy: -257.789374 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -83.160 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -765.346203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.346203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.346203 (E_RNA) where: Base-Base interactions energy: -539.400 where: short stacking energy: -235.515 Base-Backbone interact. energy: -0.166 local terms energy: -225.779685 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -747.328318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.328318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.328318 (E_RNA) where: Base-Base interactions energy: -517.787 where: short stacking energy: -220.963 Base-Backbone interact. energy: -0.413 local terms energy: -229.128463 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -58.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -736.437555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.437555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.437555 (E_RNA) where: Base-Base interactions energy: -524.051 where: short stacking energy: -220.152 Base-Backbone interact. energy: -0.447 local terms energy: -211.938857 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -694.524876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.524876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.524876 (E_RNA) where: Base-Base interactions energy: -498.439 where: short stacking energy: -201.738 Base-Backbone interact. energy: 2.481 local terms energy: -198.566942 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -49.527 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: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -725.644680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.644680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.644680 (E_RNA) where: Base-Base interactions energy: -508.575 where: short stacking energy: -212.342 Base-Backbone interact. energy: -1.733 local terms energy: -215.336107 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -681.285374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.285374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.285374 (E_RNA) where: Base-Base interactions energy: -483.110 where: short stacking energy: -188.126 Base-Backbone interact. energy: 0.071 local terms energy: -198.246815 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -214.539524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.539524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.539524 (E_RNA) where: Base-Base interactions energy: -68.426 where: short stacking energy: -55.185 Base-Backbone interact. energy: 0.246 local terms energy: -146.359235 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: 4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -880.068720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.068720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.068720 (E_RNA) where: Base-Base interactions energy: -619.634 where: short stacking energy: -270.326 Base-Backbone interact. energy: -0.186 local terms energy: -260.248857 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -75.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -899.201123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.201123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.201123 (E_RNA) where: Base-Base interactions energy: -634.517 where: short stacking energy: -258.685 Base-Backbone interact. energy: -0.464 local terms energy: -264.220154 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -72.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -889.810927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.810927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.810927 (E_RNA) where: Base-Base interactions energy: -618.383 where: short stacking energy: -276.229 Base-Backbone interact. energy: -0.305 local terms energy: -271.123035 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -83.788 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -783.220587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.220587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.220587 (E_RNA) where: Base-Base interactions energy: -536.765 where: short stacking energy: -232.737 Base-Backbone interact. energy: 0.190 local terms energy: -246.645344 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -69.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -773.929574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.929574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.929574 (E_RNA) where: Base-Base interactions energy: -531.783 where: short stacking energy: -237.214 Base-Backbone interact. energy: -0.534 local terms energy: -241.612276 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -71.972 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -747.779048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.779048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.779048 (E_RNA) where: Base-Base interactions energy: -531.698 where: short stacking energy: -220.495 Base-Backbone interact. energy: -1.799 local terms energy: -214.282380 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -61.788 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -703.712353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.712353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.712353 (E_RNA) where: Base-Base interactions energy: -487.173 where: short stacking energy: -199.800 Base-Backbone interact. energy: 0.311 local terms energy: -216.850125 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -700.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.927383 (E_RNA) where: Base-Base interactions energy: -486.802 where: short stacking energy: -206.710 Base-Backbone interact. energy: -2.411 local terms energy: -211.714757 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -57.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -696.056433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.056433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.056433 (E_RNA) where: Base-Base interactions energy: -477.968 where: short stacking energy: -189.322 Base-Backbone interact. energy: 0.618 local terms energy: -218.706590 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -58.572 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: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -198.228809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.228809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.228809 (E_RNA) where: Base-Base interactions energy: -58.396 where: short stacking energy: -50.685 Base-Backbone interact. energy: 1.275 local terms energy: -141.107393 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -915.461480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.461480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.461480 (E_RNA) where: Base-Base interactions energy: -632.454 where: short stacking energy: -260.656 Base-Backbone interact. energy: -0.133 local terms energy: -282.874398 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -868.376134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.376134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.376134 (E_RNA) where: Base-Base interactions energy: -616.731 where: short stacking energy: -256.513 Base-Backbone interact. energy: -0.529 local terms energy: -251.115493 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -78.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -850.438580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.438580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.438580 (E_RNA) where: Base-Base interactions energy: -598.870 where: short stacking energy: -249.965 Base-Backbone interact. energy: -0.621 local terms energy: -250.947729 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -70.710 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -757.165213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.165213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.165213 (E_RNA) where: Base-Base interactions energy: -525.056 where: short stacking energy: -232.123 Base-Backbone interact. energy: -0.450 local terms energy: -231.659286 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -67.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -770.270011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.270011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.270011 (E_RNA) where: Base-Base interactions energy: -541.672 where: short stacking energy: -231.688 Base-Backbone interact. energy: 2.029 local terms energy: -230.627501 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -732.105988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.105988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.105988 (E_RNA) where: Base-Base interactions energy: -496.594 where: short stacking energy: -227.281 Base-Backbone interact. energy: -0.900 local terms energy: -234.611431 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -62.046 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: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -710.567116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.567116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.567116 (E_RNA) where: Base-Base interactions energy: -498.818 where: short stacking energy: -210.116 Base-Backbone interact. energy: -2.002 local terms energy: -209.747008 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -700.766274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.766274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.766274 (E_RNA) where: Base-Base interactions energy: -473.036 where: short stacking energy: -188.524 Base-Backbone interact. energy: -0.513 local terms energy: -227.217378 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -54.799 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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -675.595197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.595197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.595197 (E_RNA) where: Base-Base interactions energy: -473.753 where: short stacking energy: -192.124 Base-Backbone interact. energy: 0.734 local terms energy: -202.576005 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -192.959647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.959647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.959647 (E_RNA) where: Base-Base interactions energy: -74.147 where: short stacking energy: -54.944 Base-Backbone interact. energy: 0.815 local terms energy: -119.627747 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: 6.274 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: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -912.520015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.520015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.520015 (E_RNA) where: Base-Base interactions energy: -644.037 where: short stacking energy: -280.171 Base-Backbone interact. energy: -0.064 local terms energy: -268.419219 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -858.354364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.354364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.354364 (E_RNA) where: Base-Base interactions energy: -597.660 where: short stacking energy: -249.599 Base-Backbone interact. energy: 0.444 local terms energy: -261.138563 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -74.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -876.324072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.324072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.324072 (E_RNA) where: Base-Base interactions energy: -613.558 where: short stacking energy: -256.267 Base-Backbone interact. energy: -0.740 local terms energy: -262.025937 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -754.721816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.721816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.721816 (E_RNA) where: Base-Base interactions energy: -527.794 where: short stacking energy: -231.278 Base-Backbone interact. energy: -0.230 local terms energy: -226.697920 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -757.778823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.778823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.778823 (E_RNA) where: Base-Base interactions energy: -521.207 where: short stacking energy: -221.852 Base-Backbone interact. energy: -1.013 local terms energy: -235.558401 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -56.842 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -723.811399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.811399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.811399 (E_RNA) where: Base-Base interactions energy: -497.470 where: short stacking energy: -207.488 Base-Backbone interact. energy: -1.657 local terms energy: -224.683817 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -690.056045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.056045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.056045 (E_RNA) where: Base-Base interactions energy: -491.241 where: short stacking energy: -198.735 Base-Backbone interact. energy: -1.475 local terms energy: -197.340040 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -699.771822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.771822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.771822 (E_RNA) where: Base-Base interactions energy: -486.147 where: short stacking energy: -202.160 Base-Backbone interact. energy: -0.859 local terms energy: -212.765469 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -692.158010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.158010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.158010 (E_RNA) where: Base-Base interactions energy: -479.964 where: short stacking energy: -186.306 Base-Backbone interact. energy: -1.913 local terms energy: -210.280548 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -204.078695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.078695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.078695 (E_RNA) where: Base-Base interactions energy: -72.812 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.235 local terms energy: -131.031188 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -20.277 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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -906.753839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.753839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.753839 (E_RNA) where: Base-Base interactions energy: -632.196 where: short stacking energy: -276.211 Base-Backbone interact. energy: -0.128 local terms energy: -274.430106 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -79.065 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -883.706168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.706168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.706168 (E_RNA) where: Base-Base interactions energy: -614.382 where: short stacking energy: -261.663 Base-Backbone interact. energy: -0.313 local terms energy: -269.011221 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -864.289720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.289720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.289720 (E_RNA) where: Base-Base interactions energy: -598.725 where: short stacking energy: -256.274 Base-Backbone interact. energy: -0.207 local terms energy: -265.358473 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -78.019 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -784.326615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.326615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.326615 (E_RNA) where: Base-Base interactions energy: -543.791 where: short stacking energy: -239.872 Base-Backbone interact. energy: -0.228 local terms energy: -240.307544 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -67.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -756.240426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.240426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.240426 (E_RNA) where: Base-Base interactions energy: -525.779 where: short stacking energy: -225.232 Base-Backbone interact. energy: -0.524 local terms energy: -229.937671 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -744.396534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.396534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.396534 (E_RNA) where: Base-Base interactions energy: -496.032 where: short stacking energy: -219.838 Base-Backbone interact. energy: -0.626 local terms energy: -247.738715 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -62.397 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: 140 Temperature: 1.200000 Total energy: -701.871740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.871740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.871740 (E_RNA) where: Base-Base interactions energy: -474.351 where: short stacking energy: -203.944 Base-Backbone interact. energy: -0.143 local terms energy: -227.377632 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -680.959726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.959726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.959726 (E_RNA) where: Base-Base interactions energy: -489.627 where: short stacking energy: -214.814 Base-Backbone interact. energy: 0.020 local terms energy: -191.352327 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -676.020552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.020552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.020552 (E_RNA) where: Base-Base interactions energy: -467.521 where: short stacking energy: -184.086 Base-Backbone interact. energy: -0.556 local terms energy: -207.943641 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -54.114 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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -222.097581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.097581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.097581 (E_RNA) where: Base-Base interactions energy: -67.999 where: short stacking energy: -52.737 Base-Backbone interact. energy: 0.135 local terms energy: -154.233556 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -912.511275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.511275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.511275 (E_RNA) where: Base-Base interactions energy: -635.304 where: short stacking energy: -275.729 Base-Backbone interact. energy: -0.360 local terms energy: -276.846678 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -84.698 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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -878.910942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.910942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.910942 (E_RNA) where: Base-Base interactions energy: -613.032 where: short stacking energy: -244.156 Base-Backbone interact. energy: 1.414 local terms energy: -267.293189 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -79.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -863.975439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.975439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.975439 (E_RNA) where: Base-Base interactions energy: -604.937 where: short stacking energy: -244.313 Base-Backbone interact. energy: -0.084 local terms energy: -258.954417 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -77.009 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: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -790.732400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.732400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.732400 (E_RNA) where: Base-Base interactions energy: -544.353 where: short stacking energy: -229.401 Base-Backbone interact. energy: -0.223 local terms energy: -246.156390 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -761.161650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.161650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.161650 (E_RNA) where: Base-Base interactions energy: -520.763 where: short stacking energy: -229.647 Base-Backbone interact. energy: -0.644 local terms energy: -239.754491 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -61.605 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: 141 Temperature: 1.150000 Total energy: -734.112074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.112074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.112074 (E_RNA) where: Base-Base interactions energy: -497.986 where: short stacking energy: -203.711 Base-Backbone interact. energy: -0.239 local terms energy: -235.887468 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -54.983 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -692.028280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.028280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.028280 (E_RNA) where: Base-Base interactions energy: -471.004 where: short stacking energy: -190.722 Base-Backbone interact. energy: -0.987 local terms energy: -220.036448 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -693.723496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.723496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.723496 (E_RNA) where: Base-Base interactions energy: -491.944 where: short stacking energy: -196.946 Base-Backbone interact. energy: -0.466 local terms energy: -201.313855 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -685.203470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.203470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.203470 (E_RNA) where: Base-Base interactions energy: -474.120 where: short stacking energy: -206.626 Base-Backbone interact. energy: -0.230 local terms energy: -210.853838 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -56.809 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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -203.762540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.762540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.762540 (E_RNA) where: Base-Base interactions energy: -83.009 where: short stacking energy: -60.820 Base-Backbone interact. energy: 3.645 local terms energy: -124.398546 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: 7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -905.749505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.749505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.749505 (E_RNA) where: Base-Base interactions energy: -627.680 where: short stacking energy: -264.711 Base-Backbone interact. energy: -0.124 local terms energy: -277.946180 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -83.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -902.096344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.096344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.096344 (E_RNA) where: Base-Base interactions energy: -625.406 where: short stacking energy: -271.686 Base-Backbone interact. energy: -0.018 local terms energy: -276.671699 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -84.489 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: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -875.092315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.092315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.092315 (E_RNA) where: Base-Base interactions energy: -611.326 where: short stacking energy: -259.732 Base-Backbone interact. energy: -0.230 local terms energy: -263.536666 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -76.495 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -780.372218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.372218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.372218 (E_RNA) where: Base-Base interactions energy: -524.463 where: short stacking energy: -232.588 Base-Backbone interact. energy: -0.248 local terms energy: -255.661135 where: bonds (distance) C4'-P energy: -55.965 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -739.674266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.674266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.674266 (E_RNA) where: Base-Base interactions energy: -506.733 where: short stacking energy: -204.063 Base-Backbone interact. energy: -0.329 local terms energy: -232.612780 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -59.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -735.099780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.099780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.099780 (E_RNA) where: Base-Base interactions energy: -512.279 where: short stacking energy: -198.292 Base-Backbone interact. energy: 0.526 local terms energy: -223.346357 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -698.742626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.742626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.742626 (E_RNA) where: Base-Base interactions energy: -504.277 where: short stacking energy: -201.898 Base-Backbone interact. energy: -0.574 local terms energy: -193.891871 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -713.280709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.280709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.280709 (E_RNA) where: Base-Base interactions energy: -488.987 where: short stacking energy: -210.969 Base-Backbone interact. energy: 0.176 local terms energy: -224.469767 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -66.326 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: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -684.235867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.235867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.235867 (E_RNA) where: Base-Base interactions energy: -483.189 where: short stacking energy: -193.229 Base-Backbone interact. energy: 0.008 local terms energy: -201.053979 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -46.998 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: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -215.108669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.108669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.108669 (E_RNA) where: Base-Base interactions energy: -82.007 where: short stacking energy: -61.654 Base-Backbone interact. energy: 1.293 local terms energy: -134.394739 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.163 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: 143 Temperature: 0.900000 Total energy: -910.191385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.191385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.191385 (E_RNA) where: Base-Base interactions energy: -626.795 where: short stacking energy: -263.368 Base-Backbone interact. energy: -0.196 local terms energy: -283.200750 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -899.367948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.367948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.367948 (E_RNA) where: Base-Base interactions energy: -624.626 where: short stacking energy: -265.803 Base-Backbone interact. energy: 0.199 local terms energy: -274.941013 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -82.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -869.952249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.952249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.952249 (E_RNA) where: Base-Base interactions energy: -618.809 where: short stacking energy: -261.836 Base-Backbone interact. energy: -0.560 local terms energy: -250.582693 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -69.786 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -770.748591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.748591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.748591 (E_RNA) where: Base-Base interactions energy: -540.490 where: short stacking energy: -247.838 Base-Backbone interact. energy: -0.947 local terms energy: -229.312386 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -70.945 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -742.460342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.460342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.460342 (E_RNA) where: Base-Base interactions energy: -502.558 where: short stacking energy: -208.343 Base-Backbone interact. energy: 0.223 local terms energy: -240.125154 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -763.145087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.145087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.145087 (E_RNA) where: Base-Base interactions energy: -534.339 where: short stacking energy: -218.289 Base-Backbone interact. energy: -0.130 local terms energy: -228.676065 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -691.867566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.867566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.867566 (E_RNA) where: Base-Base interactions energy: -480.596 where: short stacking energy: -206.419 Base-Backbone interact. energy: -0.326 local terms energy: -210.945096 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -700.344821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.344821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.344821 (E_RNA) where: Base-Base interactions energy: -480.497 where: short stacking energy: -199.363 Base-Backbone interact. energy: -0.116 local terms energy: -219.731770 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -57.241 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: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -676.197876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.197876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.197876 (E_RNA) where: Base-Base interactions energy: -463.924 where: short stacking energy: -193.558 Base-Backbone interact. energy: -0.682 local terms energy: -211.591875 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -217.210624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.210624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.210624 (E_RNA) where: Base-Base interactions energy: -79.704 where: short stacking energy: -70.110 Base-Backbone interact. energy: -0.805 local terms energy: -136.701755 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -902.384698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.384698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.384698 (E_RNA) where: Base-Base interactions energy: -629.747 where: short stacking energy: -258.403 Base-Backbone interact. energy: -0.939 local terms energy: -271.698628 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -82.630 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: 144 Temperature: 0.950000 Total energy: -884.632612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.632612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.632612 (E_RNA) where: Base-Base interactions energy: -618.269 where: short stacking energy: -255.093 Base-Backbone interact. energy: -0.116 local terms energy: -266.247059 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -76.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -901.359817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.359817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.359817 (E_RNA) where: Base-Base interactions energy: -633.905 where: short stacking energy: -267.595 Base-Backbone interact. energy: 0.178 local terms energy: -267.632983 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -81.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -795.283379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.283379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.283379 (E_RNA) where: Base-Base interactions energy: -557.727 where: short stacking energy: -247.583 Base-Backbone interact. energy: -0.169 local terms energy: -237.387522 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -722.504918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.504918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.504918 (E_RNA) where: Base-Base interactions energy: -499.031 where: short stacking energy: -211.847 Base-Backbone interact. energy: 0.660 local terms energy: -224.133166 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -757.600530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.600530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.600530 (E_RNA) where: Base-Base interactions energy: -522.987 where: short stacking energy: -226.492 Base-Backbone interact. energy: -0.248 local terms energy: -234.365418 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -704.294205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.294205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.294205 (E_RNA) where: Base-Base interactions energy: -493.143 where: short stacking energy: -209.712 Base-Backbone interact. energy: -0.604 local terms energy: -210.547536 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -676.574589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.574589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.574589 (E_RNA) where: Base-Base interactions energy: -461.662 where: short stacking energy: -187.808 Base-Backbone interact. energy: 0.234 local terms energy: -215.146665 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -53.800 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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -662.816287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.816287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.816287 (E_RNA) where: Base-Base interactions energy: -458.550 where: short stacking energy: -179.892 Base-Backbone interact. energy: -0.423 local terms energy: -203.843272 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -213.520798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.520798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.520798 (E_RNA) where: Base-Base interactions energy: -82.565 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.563 local terms energy: -130.392227 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -927.317023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.317023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.317023 (E_RNA) where: Base-Base interactions energy: -655.350 where: short stacking energy: -276.608 Base-Backbone interact. energy: -0.673 local terms energy: -271.294794 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -82.183 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: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -905.410028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.410028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.410028 (E_RNA) where: Base-Base interactions energy: -634.215 where: short stacking energy: -274.532 Base-Backbone interact. energy: -0.089 local terms energy: -271.105765 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -883.779065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.779065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.779065 (E_RNA) where: Base-Base interactions energy: -614.437 where: short stacking energy: -259.838 Base-Backbone interact. energy: 0.940 local terms energy: -270.281821 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -780.063569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.063569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.063569 (E_RNA) where: Base-Base interactions energy: -526.450 where: short stacking energy: -218.110 Base-Backbone interact. energy: 0.405 local terms energy: -254.018716 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -60.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -741.150376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.150376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.150376 (E_RNA) where: Base-Base interactions energy: -514.635 where: short stacking energy: -205.959 Base-Backbone interact. energy: -0.496 local terms energy: -226.019445 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -721.185490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.185490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.185490 (E_RNA) where: Base-Base interactions energy: -502.832 where: short stacking energy: -208.824 Base-Backbone interact. energy: -1.024 local terms energy: -217.329409 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -56.121 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -713.112144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.112144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.112144 (E_RNA) where: Base-Base interactions energy: -497.883 where: short stacking energy: -216.046 Base-Backbone interact. energy: -0.239 local terms energy: -214.990353 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -685.874148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.874148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.874148 (E_RNA) where: Base-Base interactions energy: -483.043 where: short stacking energy: -194.694 Base-Backbone interact. energy: 1.552 local terms energy: -204.383539 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.115 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: 145 Temperature: 1.300000 Total energy: -697.904519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.904519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.904519 (E_RNA) where: Base-Base interactions energy: -496.848 where: short stacking energy: -210.088 Base-Backbone interact. energy: 0.756 local terms energy: -201.812362 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -53.778 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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -212.054354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.054354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.054354 (E_RNA) where: Base-Base interactions energy: -74.000 where: short stacking energy: -69.251 Base-Backbone interact. energy: -1.233 local terms energy: -136.821307 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -909.506350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.506350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.506350 (E_RNA) where: Base-Base interactions energy: -638.853 where: short stacking energy: -272.914 Base-Backbone interact. energy: 0.195 local terms energy: -270.848671 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -78.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -915.638884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.638884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.638884 (E_RNA) where: Base-Base interactions energy: -634.374 where: short stacking energy: -283.447 Base-Backbone interact. energy: -0.642 local terms energy: -280.622862 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -86.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -881.457298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.457298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.457298 (E_RNA) where: Base-Base interactions energy: -607.839 where: short stacking energy: -254.212 Base-Backbone interact. energy: 0.116 local terms energy: -273.734099 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -79.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -774.501485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.501485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.501485 (E_RNA) where: Base-Base interactions energy: -514.442 where: short stacking energy: -219.661 Base-Backbone interact. energy: -0.611 local terms energy: -259.447697 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -67.320 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -757.963556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.963556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.963556 (E_RNA) where: Base-Base interactions energy: -534.978 where: short stacking energy: -214.868 Base-Backbone interact. energy: -0.449 local terms energy: -222.536463 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -737.370165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.370165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.370165 (E_RNA) where: Base-Base interactions energy: -515.909 where: short stacking energy: -212.816 Base-Backbone interact. energy: -2.497 local terms energy: -218.963913 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -65.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -733.850095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.850095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.850095 (E_RNA) where: Base-Base interactions energy: -504.082 where: short stacking energy: -217.900 Base-Backbone interact. energy: -0.161 local terms energy: -229.606322 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -63.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -697.502568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.502568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.502568 (E_RNA) where: Base-Base interactions energy: -473.045 where: short stacking energy: -192.830 Base-Backbone interact. energy: -0.356 local terms energy: -224.101563 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -661.732576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.732576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.732576 (E_RNA) where: Base-Base interactions energy: -471.589 where: short stacking energy: -191.212 Base-Backbone interact. energy: -0.859 local terms energy: -189.284456 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -46.986 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: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -198.574490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.574490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.574490 (E_RNA) where: Base-Base interactions energy: -59.304 where: short stacking energy: -48.896 Base-Backbone interact. energy: 0.066 local terms energy: -139.336500 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: 11.488 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: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -905.014362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.014362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.014362 (E_RNA) where: Base-Base interactions energy: -634.726 where: short stacking energy: -280.303 Base-Backbone interact. energy: -0.159 local terms energy: -270.129210 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -83.112 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -898.093557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.093557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.093557 (E_RNA) where: Base-Base interactions energy: -635.976 where: short stacking energy: -270.620 Base-Backbone interact. energy: 0.903 local terms energy: -263.020358 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -73.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -886.274957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.274957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.274957 (E_RNA) where: Base-Base interactions energy: -616.997 where: short stacking energy: -268.553 Base-Backbone interact. energy: -0.018 local terms energy: -269.259814 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -84.852 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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -787.548338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.548338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.548338 (E_RNA) where: Base-Base interactions energy: -547.214 where: short stacking energy: -234.451 Base-Backbone interact. energy: -0.275 local terms energy: -240.059468 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -65.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -756.530640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.530640 (E_RNA) where: Base-Base interactions energy: -515.384 where: short stacking energy: -223.236 Base-Backbone interact. energy: -0.413 local terms energy: -240.733641 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -64.910 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -726.365732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.365732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.365732 (E_RNA) where: Base-Base interactions energy: -495.119 where: short stacking energy: -208.834 Base-Backbone interact. energy: -0.345 local terms energy: -230.902470 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -54.268 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -702.695418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.695418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.695418 (E_RNA) where: Base-Base interactions energy: -477.538 where: short stacking energy: -188.230 Base-Backbone interact. energy: -0.132 local terms energy: -225.025525 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -625.811478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.811478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.811478 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.679 local terms energy: -205.008007 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -31.728 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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -666.875628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.875628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.875628 (E_RNA) where: Base-Base interactions energy: -465.256 where: short stacking energy: -187.472 Base-Backbone interact. energy: -0.074 local terms energy: -201.545434 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -203.612888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.612888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.612888 (E_RNA) where: Base-Base interactions energy: -79.835 where: short stacking energy: -74.267 Base-Backbone interact. energy: 0.897 local terms energy: -124.674701 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: 2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -913.436591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.436591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.436591 (E_RNA) where: Base-Base interactions energy: -627.552 where: short stacking energy: -271.188 Base-Backbone interact. energy: 0.835 local terms energy: -286.719366 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -81.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -916.013553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.013553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.013553 (E_RNA) where: Base-Base interactions energy: -638.664 where: short stacking energy: -271.962 Base-Backbone interact. energy: -0.479 local terms energy: -276.870709 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -83.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -875.807919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.807919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.807919 (E_RNA) where: Base-Base interactions energy: -618.861 where: short stacking energy: -251.970 Base-Backbone interact. energy: -0.124 local terms energy: -256.823150 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -70.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -772.332960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.332960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.332960 (E_RNA) where: Base-Base interactions energy: -539.149 where: short stacking energy: -223.027 Base-Backbone interact. energy: 0.266 local terms energy: -233.450594 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -58.025 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -755.432085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.432085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.432085 (E_RNA) where: Base-Base interactions energy: -522.162 where: short stacking energy: -227.985 Base-Backbone interact. energy: -0.332 local terms energy: -232.938390 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -721.917321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.917321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.917321 (E_RNA) where: Base-Base interactions energy: -503.922 where: short stacking energy: -206.300 Base-Backbone interact. energy: -1.239 local terms energy: -216.756004 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -55.011 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: 148 Temperature: 1.200000 Total energy: -742.873919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.873919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.873919 (E_RNA) where: Base-Base interactions energy: -528.451 where: short stacking energy: -218.391 Base-Backbone interact. energy: -0.505 local terms energy: -213.918411 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -638.924842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.924842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.924842 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -183.023 Base-Backbone interact. energy: -0.423 local terms energy: -209.125785 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -686.303195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.303195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.303195 (E_RNA) where: Base-Base interactions energy: -481.584 where: short stacking energy: -201.581 Base-Backbone interact. energy: -0.177 local terms energy: -204.541497 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -201.053865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.053865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.053865 (E_RNA) where: Base-Base interactions energy: -51.345 where: short stacking energy: -50.560 Base-Backbone interact. energy: -1.703 local terms energy: -148.006506 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -897.009230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.009230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.009230 (E_RNA) where: Base-Base interactions energy: -628.737 where: short stacking energy: -268.279 Base-Backbone interact. energy: -0.346 local terms energy: -267.926394 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -77.152 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -906.323851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.323851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.323851 (E_RNA) where: Base-Base interactions energy: -635.027 where: short stacking energy: -266.431 Base-Backbone interact. energy: -0.454 local terms energy: -270.843040 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -81.315 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: 149 Temperature: 1.000000 Total energy: -883.549118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.549118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.549118 (E_RNA) where: Base-Base interactions energy: -625.450 where: short stacking energy: -272.899 Base-Backbone interact. energy: -0.063 local terms energy: -258.037056 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -79.515 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -772.465443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.465443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.465443 (E_RNA) where: Base-Base interactions energy: -523.311 where: short stacking energy: -221.899 Base-Backbone interact. energy: -0.130 local terms energy: -249.024811 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -62.219 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -751.035490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.035490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.035490 (E_RNA) where: Base-Base interactions energy: -521.031 where: short stacking energy: -213.808 Base-Backbone interact. energy: -1.514 local terms energy: -228.490449 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -718.967337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.967337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.967337 (E_RNA) where: Base-Base interactions energy: -503.228 where: short stacking energy: -209.612 Base-Backbone interact. energy: -0.187 local terms energy: -215.552411 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -58.060 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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -730.311843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.311843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.311843 (E_RNA) where: Base-Base interactions energy: -511.008 where: short stacking energy: -219.914 Base-Backbone interact. energy: -0.276 local terms energy: -219.027067 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -710.381661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.381661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.381661 (E_RNA) where: Base-Base interactions energy: -494.533 where: short stacking energy: -193.466 Base-Backbone interact. energy: -0.555 local terms energy: -215.293734 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -600.966454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.966454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966454 (E_RNA) where: Base-Base interactions energy: -403.379 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.583 local terms energy: -197.004584 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -44.549 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -200.161646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.161646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.161646 (E_RNA) where: Base-Base interactions energy: -65.783 where: short stacking energy: -65.731 Base-Backbone interact. energy: 1.511 local terms energy: -135.889451 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: 3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -902.246591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.246591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.246591 (E_RNA) where: Base-Base interactions energy: -638.112 where: short stacking energy: -270.968 Base-Backbone interact. energy: 0.312 local terms energy: -264.446623 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -77.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -892.132058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.132058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.132058 (E_RNA) where: Base-Base interactions energy: -633.807 where: short stacking energy: -265.314 Base-Backbone interact. energy: -0.056 local terms energy: -258.269127 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -77.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -896.473826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.473826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.473826 (E_RNA) where: Base-Base interactions energy: -628.919 where: short stacking energy: -274.141 Base-Backbone interact. energy: -0.374 local terms energy: -267.180998 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -761.178356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.178356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.178356 (E_RNA) where: Base-Base interactions energy: -531.029 where: short stacking energy: -216.969 Base-Backbone interact. energy: -0.391 local terms energy: -229.758136 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -55.501 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -758.341958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.341958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.341958 (E_RNA) where: Base-Base interactions energy: -533.279 where: short stacking energy: -235.451 Base-Backbone interact. energy: 2.297 local terms energy: -227.360192 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -62.796 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: 150 Temperature: 1.150000 Total energy: -758.260549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.260549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.260549 (E_RNA) where: Base-Base interactions energy: -523.337 where: short stacking energy: -236.425 Base-Backbone interact. energy: 0.113 local terms energy: -235.037134 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -69.590 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -713.560508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.560508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.560508 (E_RNA) where: Base-Base interactions energy: -486.884 where: short stacking energy: -204.257 Base-Backbone interact. energy: -0.247 local terms energy: -226.429250 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -681.655461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.655461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.655461 (E_RNA) where: Base-Base interactions energy: -486.703 where: short stacking energy: -197.016 Base-Backbone interact. energy: -0.881 local terms energy: -194.072052 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -56.884 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -615.540680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.540680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.540680 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.718 local terms energy: -191.057680 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -203.771600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.771600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.771600 (E_RNA) where: Base-Base interactions energy: -70.747 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.450 local terms energy: -132.574672 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -921.030262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.030262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.030262 (E_RNA) where: Base-Base interactions energy: -635.065 where: short stacking energy: -272.880 Base-Backbone interact. energy: -0.016 local terms energy: -285.948621 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -78.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -906.037633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.037633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.037633 (E_RNA) where: Base-Base interactions energy: -640.959 where: short stacking energy: -278.893 Base-Backbone interact. energy: -0.839 local terms energy: -264.239374 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -79.190 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -859.805630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.805630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.805630 (E_RNA) where: Base-Base interactions energy: -597.225 where: short stacking energy: -248.481 Base-Backbone interact. energy: -0.172 local terms energy: -262.408723 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -70.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -758.437448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.437448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.437448 (E_RNA) where: Base-Base interactions energy: -511.882 where: short stacking energy: -218.126 Base-Backbone interact. energy: -0.435 local terms energy: -246.120343 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -65.037 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -766.246801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.246801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.246801 (E_RNA) where: Base-Base interactions energy: -529.353 where: short stacking energy: -221.273 Base-Backbone interact. energy: -0.392 local terms energy: -236.501787 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -754.399491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.399491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.399491 (E_RNA) where: Base-Base interactions energy: -531.234 where: short stacking energy: -223.604 Base-Backbone interact. energy: -0.151 local terms energy: -223.014645 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -63.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -742.169368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.169368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.169368 (E_RNA) where: Base-Base interactions energy: -508.845 where: short stacking energy: -226.069 Base-Backbone interact. energy: -0.194 local terms energy: -233.130488 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -59.176 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: 151 Temperature: 1.250000 Total energy: -710.267814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.267814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.267814 (E_RNA) where: Base-Base interactions energy: -502.323 where: short stacking energy: -209.718 Base-Backbone interact. energy: 2.783 local terms energy: -210.728543 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -626.960408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.960408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.960408 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -182.018 Base-Backbone interact. energy: -2.217 local terms energy: -195.641690 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -197.698492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.698492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.698492 (E_RNA) where: Base-Base interactions energy: -79.744 where: short stacking energy: -54.413 Base-Backbone interact. energy: 0.378 local terms energy: -118.332849 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: 14.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -916.007215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.007215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.007215 (E_RNA) where: Base-Base interactions energy: -656.417 where: short stacking energy: -277.945 Base-Backbone interact. energy: -0.030 local terms energy: -259.560511 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -78.241 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -885.998795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.998795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.998795 (E_RNA) where: Base-Base interactions energy: -627.601 where: short stacking energy: -268.389 Base-Backbone interact. energy: 0.036 local terms energy: -258.434252 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -860.485965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.485965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.485965 (E_RNA) where: Base-Base interactions energy: -604.952 where: short stacking energy: -246.541 Base-Backbone interact. energy: -0.370 local terms energy: -255.163889 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -72.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -752.790938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.790938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.790938 (E_RNA) where: Base-Base interactions energy: -527.772 where: short stacking energy: -209.206 Base-Backbone interact. energy: 1.273 local terms energy: -226.291790 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -779.501766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.501766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.501766 (E_RNA) where: Base-Base interactions energy: -548.591 where: short stacking energy: -220.477 Base-Backbone interact. energy: 0.230 local terms energy: -231.140233 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -65.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -736.700904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.700904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.700904 (E_RNA) where: Base-Base interactions energy: -509.223 where: short stacking energy: -205.688 Base-Backbone interact. energy: 0.094 local terms energy: -227.571464 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -59.913 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: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -724.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.194751 (E_RNA) where: Base-Base interactions energy: -495.500 where: short stacking energy: -205.482 Base-Backbone interact. energy: -0.076 local terms energy: -228.618675 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -693.673845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.673845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.673845 (E_RNA) where: Base-Base interactions energy: -491.953 where: short stacking energy: -204.296 Base-Backbone interact. energy: -0.956 local terms energy: -200.765485 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -667.114828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.114828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.114828 (E_RNA) where: Base-Base interactions energy: -469.493 where: short stacking energy: -189.232 Base-Backbone interact. energy: 0.888 local terms energy: -198.509171 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -198.145534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.145534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.145534 (E_RNA) where: Base-Base interactions energy: -74.495 where: short stacking energy: -49.880 Base-Backbone interact. energy: -0.974 local terms energy: -122.676538 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -914.665962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.665962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.665962 (E_RNA) where: Base-Base interactions energy: -637.297 where: short stacking energy: -278.209 Base-Backbone interact. energy: -1.083 local terms energy: -276.286691 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -85.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -856.843426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.843426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.843426 (E_RNA) where: Base-Base interactions energy: -597.780 where: short stacking energy: -247.050 Base-Backbone interact. energy: 0.174 local terms energy: -259.237292 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -69.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -854.740420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.740420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.740420 (E_RNA) where: Base-Base interactions energy: -594.326 where: short stacking energy: -248.629 Base-Backbone interact. energy: -0.389 local terms energy: -260.025743 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -78.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -818.549410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.549410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.549410 (E_RNA) where: Base-Base interactions energy: -579.454 where: short stacking energy: -245.457 Base-Backbone interact. energy: -0.097 local terms energy: -238.998495 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -67.655 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -741.126893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.126893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.126893 (E_RNA) where: Base-Base interactions energy: -516.108 where: short stacking energy: -211.864 Base-Backbone interact. energy: -0.568 local terms energy: -224.450727 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -55.608 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -754.826274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.826274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.826274 (E_RNA) where: Base-Base interactions energy: -522.689 where: short stacking energy: -191.649 Base-Backbone interact. energy: -0.916 local terms energy: -231.221078 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -58.623 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: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -709.191846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.191846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.191846 (E_RNA) where: Base-Base interactions energy: -486.493 where: short stacking energy: -208.289 Base-Backbone interact. energy: -0.903 local terms energy: -221.795104 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -56.085 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -700.504136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.504136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.504136 (E_RNA) where: Base-Base interactions energy: -483.575 where: short stacking energy: -205.918 Base-Backbone interact. energy: -0.943 local terms energy: -215.986270 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -51.961 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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -678.671603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.671603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.671603 (E_RNA) where: Base-Base interactions energy: -474.637 where: short stacking energy: -195.960 Base-Backbone interact. energy: -1.299 local terms energy: -202.736057 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -48.166 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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -207.640283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.640283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.640283 (E_RNA) where: Base-Base interactions energy: -83.577 where: short stacking energy: -47.569 Base-Backbone interact. energy: 4.699 local terms energy: -128.762448 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: 9.434 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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -921.391637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.391637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.391637 (E_RNA) where: Base-Base interactions energy: -642.862 where: short stacking energy: -285.142 Base-Backbone interact. energy: -0.031 local terms energy: -278.498614 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -887.066937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.066937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.066937 (E_RNA) where: Base-Base interactions energy: -619.862 where: short stacking energy: -249.707 Base-Backbone interact. energy: -0.867 local terms energy: -266.338117 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -75.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -888.661133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.661133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.661133 (E_RNA) where: Base-Base interactions energy: -620.032 where: short stacking energy: -270.274 Base-Backbone interact. energy: -0.047 local terms energy: -268.581344 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -85.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -797.183053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.183053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.183053 (E_RNA) where: Base-Base interactions energy: -553.817 where: short stacking energy: -230.182 Base-Backbone interact. energy: -0.385 local terms energy: -242.980691 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -67.111 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -750.163661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.163661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.163661 (E_RNA) where: Base-Base interactions energy: -511.408 where: short stacking energy: -214.002 Base-Backbone interact. energy: -0.313 local terms energy: -238.442887 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -59.632 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -735.869374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.869374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.869374 (E_RNA) where: Base-Base interactions energy: -507.469 where: short stacking energy: -204.224 Base-Backbone interact. energy: -0.060 local terms energy: -228.340695 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -702.866330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.866330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.866330 (E_RNA) where: Base-Base interactions energy: -480.254 where: short stacking energy: -201.348 Base-Backbone interact. energy: -0.407 local terms energy: -222.205741 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -53.432 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: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -691.119056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.119056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.119056 (E_RNA) where: Base-Base interactions energy: -496.479 where: short stacking energy: -200.351 Base-Backbone interact. energy: -0.572 local terms energy: -194.068000 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -686.134563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.134563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.134563 (E_RNA) where: Base-Base interactions energy: -492.333 where: short stacking energy: -192.120 Base-Backbone interact. energy: -0.396 local terms energy: -193.405518 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -203.914174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.914174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.914174 (E_RNA) where: Base-Base interactions energy: -64.558 where: short stacking energy: -56.001 Base-Backbone interact. energy: -0.317 local terms energy: -139.040134 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: 2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -928.485389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.485389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.485389 (E_RNA) where: Base-Base interactions energy: -651.021 where: short stacking energy: -279.458 Base-Backbone interact. energy: -0.022 local terms energy: -277.441758 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -84.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -879.860652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.860652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.860652 (E_RNA) where: Base-Base interactions energy: -616.810 where: short stacking energy: -259.219 Base-Backbone interact. energy: 0.150 local terms energy: -263.200879 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -79.441 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -880.375156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.375156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.375156 (E_RNA) where: Base-Base interactions energy: -612.433 where: short stacking energy: -253.108 Base-Backbone interact. energy: -0.752 local terms energy: -267.190299 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -77.277 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -792.204466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.204466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.204466 (E_RNA) where: Base-Base interactions energy: -542.110 where: short stacking energy: -247.019 Base-Backbone interact. energy: -0.116 local terms energy: -249.979257 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -759.772191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.772191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.772191 (E_RNA) where: Base-Base interactions energy: -526.204 where: short stacking energy: -216.915 Base-Backbone interact. energy: -1.283 local terms energy: -232.285845 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -58.715 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -729.452354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.452354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.452354 (E_RNA) where: Base-Base interactions energy: -503.187 where: short stacking energy: -209.167 Base-Backbone interact. energy: -0.527 local terms energy: -225.738798 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -57.352 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: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -721.977911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.977911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.977911 (E_RNA) where: Base-Base interactions energy: -490.608 where: short stacking energy: -207.656 Base-Backbone interact. energy: 0.378 local terms energy: -231.748452 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -701.256641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.256641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.256641 (E_RNA) where: Base-Base interactions energy: -481.350 where: short stacking energy: -208.203 Base-Backbone interact. energy: 0.540 local terms energy: -220.446531 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -56.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -664.971496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.971496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.971496 (E_RNA) where: Base-Base interactions energy: -468.549 where: short stacking energy: -191.065 Base-Backbone interact. energy: -0.105 local terms energy: -196.317816 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -218.891635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.891635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.891635 (E_RNA) where: Base-Base interactions energy: -77.934 where: short stacking energy: -59.229 Base-Backbone interact. energy: -1.124 local terms energy: -139.833385 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: 4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -921.051031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.051031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.051031 (E_RNA) where: Base-Base interactions energy: -652.988 where: short stacking energy: -274.672 Base-Backbone interact. energy: -0.123 local terms energy: -267.940338 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -82.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -892.403250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.403250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.403250 (E_RNA) where: Base-Base interactions energy: -628.412 where: short stacking energy: -268.129 Base-Backbone interact. energy: -0.433 local terms energy: -263.558606 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -81.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -870.735608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.735608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.735608 (E_RNA) where: Base-Base interactions energy: -598.839 where: short stacking energy: -247.319 Base-Backbone interact. energy: -0.358 local terms energy: -271.538869 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -71.317 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -774.539395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.539395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.539395 (E_RNA) where: Base-Base interactions energy: -530.874 where: short stacking energy: -239.230 Base-Backbone interact. energy: -0.661 local terms energy: -243.005122 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -748.052488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.052488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.052488 (E_RNA) where: Base-Base interactions energy: -520.922 where: short stacking energy: -238.479 Base-Backbone interact. energy: 0.853 local terms energy: -227.983479 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -733.460067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.460067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.460067 (E_RNA) where: Base-Base interactions energy: -512.874 where: short stacking energy: -220.967 Base-Backbone interact. energy: 2.018 local terms energy: -222.603460 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -695.922370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.922370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.922370 (E_RNA) where: Base-Base interactions energy: -480.344 where: short stacking energy: -200.546 Base-Backbone interact. energy: 0.161 local terms energy: -215.740224 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -56.084 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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -704.802526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.802526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.802526 (E_RNA) where: Base-Base interactions energy: -488.589 where: short stacking energy: -209.129 Base-Backbone interact. energy: 0.429 local terms energy: -216.642166 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -58.872 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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -631.612392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.612392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.612392 (E_RNA) where: Base-Base interactions energy: -449.465 where: short stacking energy: -178.627 Base-Backbone interact. energy: -0.242 local terms energy: -181.904954 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -212.805672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.805672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.805672 (E_RNA) where: Base-Base interactions energy: -78.514 where: short stacking energy: -66.424 Base-Backbone interact. energy: -0.120 local terms energy: -134.171783 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -921.346256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.346256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.346256 (E_RNA) where: Base-Base interactions energy: -641.315 where: short stacking energy: -290.073 Base-Backbone interact. energy: -0.064 local terms energy: -279.967469 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -84.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -886.865487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.865487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.865487 (E_RNA) where: Base-Base interactions energy: -619.204 where: short stacking energy: -264.612 Base-Backbone interact. energy: 0.044 local terms energy: -267.705480 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -79.686 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -863.993814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.993814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.993814 (E_RNA) where: Base-Base interactions energy: -606.474 where: short stacking energy: -247.870 Base-Backbone interact. energy: -0.706 local terms energy: -256.814051 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -74.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -808.759229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.759229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.759229 (E_RNA) where: Base-Base interactions energy: -552.911 where: short stacking energy: -247.783 Base-Backbone interact. energy: 0.345 local terms energy: -256.193111 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -76.349 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -733.322418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.322418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.322418 (E_RNA) where: Base-Base interactions energy: -502.963 where: short stacking energy: -216.132 Base-Backbone interact. energy: -0.199 local terms energy: -230.160169 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -715.664348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.664348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.664348 (E_RNA) where: Base-Base interactions energy: -497.139 where: short stacking energy: -201.880 Base-Backbone interact. energy: -0.251 local terms energy: -218.274574 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -708.480551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.480551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.480551 (E_RNA) where: Base-Base interactions energy: -497.360 where: short stacking energy: -204.173 Base-Backbone interact. energy: 1.659 local terms energy: -212.779307 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -704.135076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.135076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.135076 (E_RNA) where: Base-Base interactions energy: -479.797 where: short stacking energy: -203.057 Base-Backbone interact. energy: 0.477 local terms energy: -224.814446 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -56.875 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: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -620.018038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.018038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.018038 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.637 local terms energy: -189.409832 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -241.695575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.695575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.695575 (E_RNA) where: Base-Base interactions energy: -105.023 where: short stacking energy: -74.140 Base-Backbone interact. energy: -1.711 local terms energy: -134.962035 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -889.127878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.127878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.127878 (E_RNA) where: Base-Base interactions energy: -611.698 where: short stacking energy: -262.292 Base-Backbone interact. energy: -0.315 local terms energy: -277.114988 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -82.001 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -886.879256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.879256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.879256 (E_RNA) where: Base-Base interactions energy: -624.821 where: short stacking energy: -281.280 Base-Backbone interact. energy: 0.506 local terms energy: -262.564825 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -82.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -821.716527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.716527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.716527 (E_RNA) where: Base-Base interactions energy: -564.607 where: short stacking energy: -255.384 Base-Backbone interact. energy: 0.596 local terms energy: -257.705262 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -70.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -844.836423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.836423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.836423 (E_RNA) where: Base-Base interactions energy: -604.045 where: short stacking energy: -247.195 Base-Backbone interact. energy: 1.070 local terms energy: -241.860686 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -750.539479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.539479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.539479 (E_RNA) where: Base-Base interactions energy: -507.447 where: short stacking energy: -212.741 Base-Backbone interact. energy: -0.424 local terms energy: -242.668122 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -58.327 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -719.920205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.920205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.920205 (E_RNA) where: Base-Base interactions energy: -499.465 where: short stacking energy: -204.918 Base-Backbone interact. energy: -0.127 local terms energy: -220.327934 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -717.263339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.263339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.263339 (E_RNA) where: Base-Base interactions energy: -490.416 where: short stacking energy: -204.315 Base-Backbone interact. energy: 2.428 local terms energy: -229.275132 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -65.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -706.309586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.309586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.309586 (E_RNA) where: Base-Base interactions energy: -494.727 where: short stacking energy: -209.817 Base-Backbone interact. energy: -0.299 local terms energy: -211.283819 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -600.095223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095223 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -172.602 Base-Backbone interact. energy: 1.804 local terms energy: -165.908022 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -213.209703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.209703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.209703 (E_RNA) where: Base-Base interactions energy: -82.480 where: short stacking energy: -69.189 Base-Backbone interact. energy: -0.158 local terms energy: -130.571018 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: 10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -893.249848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.249848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.249848 (E_RNA) where: Base-Base interactions energy: -631.060 where: short stacking energy: -265.162 Base-Backbone interact. energy: -0.357 local terms energy: -261.832123 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -911.528415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.528415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.528415 (E_RNA) where: Base-Base interactions energy: -646.614 where: short stacking energy: -282.889 Base-Backbone interact. energy: 0.615 local terms energy: -265.529510 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -83.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -816.776488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.776488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.776488 (E_RNA) where: Base-Base interactions energy: -565.720 where: short stacking energy: -244.493 Base-Backbone interact. energy: -0.197 local terms energy: -250.858670 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -847.801905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.801905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.801905 (E_RNA) where: Base-Base interactions energy: -602.880 where: short stacking energy: -248.174 Base-Backbone interact. energy: -0.169 local terms energy: -244.752745 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -72.085 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: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -768.138102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.138102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.138102 (E_RNA) where: Base-Base interactions energy: -524.597 where: short stacking energy: -233.785 Base-Backbone interact. energy: -0.269 local terms energy: -243.272150 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -65.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -738.217475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.217475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.217475 (E_RNA) where: Base-Base interactions energy: -510.299 where: short stacking energy: -227.363 Base-Backbone interact. energy: -0.178 local terms energy: -227.740808 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -70.238 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -716.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.917929 (E_RNA) where: Base-Base interactions energy: -486.689 where: short stacking energy: -204.723 Base-Backbone interact. energy: -0.615 local terms energy: -229.613974 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -59.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -721.374597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.374597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.374597 (E_RNA) where: Base-Base interactions energy: -508.885 where: short stacking energy: -210.343 Base-Backbone interact. energy: -0.046 local terms energy: -212.442871 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -64.446 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: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -644.143083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.143083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.143083 (E_RNA) where: Base-Base interactions energy: -458.157 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.697 local terms energy: -185.288886 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -210.949025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.949025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.949025 (E_RNA) where: Base-Base interactions energy: -73.850 where: short stacking energy: -60.554 Base-Backbone interact. energy: -1.418 local terms energy: -135.681056 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: 7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -916.055013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.055013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.055013 (E_RNA) where: Base-Base interactions energy: -637.300 where: short stacking energy: -274.948 Base-Backbone interact. energy: -0.152 local terms energy: -278.603555 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -86.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -927.875134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.875134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.875134 (E_RNA) where: Base-Base interactions energy: -658.586 where: short stacking energy: -292.379 Base-Backbone interact. energy: 0.059 local terms energy: -269.348330 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -83.341 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: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -845.490498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.490498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.490498 (E_RNA) where: Base-Base interactions energy: -593.240 where: short stacking energy: -243.972 Base-Backbone interact. energy: -0.673 local terms energy: -251.578049 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -796.784233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.784233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.784233 (E_RNA) where: Base-Base interactions energy: -551.403 where: short stacking energy: -235.913 Base-Backbone interact. energy: -0.160 local terms energy: -245.220673 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -66.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -753.060666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.060666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.060666 (E_RNA) where: Base-Base interactions energy: -518.289 where: short stacking energy: -222.585 Base-Backbone interact. energy: 5.639 local terms energy: -240.410800 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -66.282 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: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -736.055924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.055924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.055924 (E_RNA) where: Base-Base interactions energy: -515.688 where: short stacking energy: -216.646 Base-Backbone interact. energy: -0.220 local terms energy: -220.147855 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -711.348488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.348488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.348488 (E_RNA) where: Base-Base interactions energy: -490.125 where: short stacking energy: -211.799 Base-Backbone interact. energy: -0.957 local terms energy: -220.267344 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -54.566 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: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -710.827058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.827058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.827058 (E_RNA) where: Base-Base interactions energy: -507.010 where: short stacking energy: -201.987 Base-Backbone interact. energy: -0.561 local terms energy: -203.255868 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -54.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -654.474767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.474767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.474767 (E_RNA) where: Base-Base interactions energy: -454.975 where: short stacking energy: -199.312 Base-Backbone interact. energy: -1.104 local terms energy: -198.395829 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -212.719335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.719335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.719335 (E_RNA) where: Base-Base interactions energy: -72.046 where: short stacking energy: -67.056 Base-Backbone interact. energy: -0.356 local terms energy: -140.317162 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -12.441 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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -916.973809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.973809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.973809 (E_RNA) where: Base-Base interactions energy: -639.590 where: short stacking energy: -269.434 Base-Backbone interact. energy: -0.119 local terms energy: -277.265299 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -85.639 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -902.463545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.463545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.463545 (E_RNA) where: Base-Base interactions energy: -634.385 where: short stacking energy: -268.006 Base-Backbone interact. energy: -1.480 local terms energy: -266.599039 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -82.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -848.940978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.940978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.940978 (E_RNA) where: Base-Base interactions energy: -593.901 where: short stacking energy: -241.731 Base-Backbone interact. energy: -0.303 local terms energy: -254.737002 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -75.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -767.014041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.014041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.014041 (E_RNA) where: Base-Base interactions energy: -538.682 where: short stacking energy: -224.736 Base-Backbone interact. energy: -0.436 local terms energy: -227.895840 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -750.511638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.511638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.511638 (E_RNA) where: Base-Base interactions energy: -527.782 where: short stacking energy: -212.338 Base-Backbone interact. energy: -0.712 local terms energy: -222.017475 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -57.022 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -719.546420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.546420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.546420 (E_RNA) where: Base-Base interactions energy: -486.804 where: short stacking energy: -205.075 Base-Backbone interact. energy: -0.329 local terms energy: -232.413614 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -710.189776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.189776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.189776 (E_RNA) where: Base-Base interactions energy: -487.037 where: short stacking energy: -196.626 Base-Backbone interact. energy: -0.525 local terms energy: -222.627640 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -722.683575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.683575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.683575 (E_RNA) where: Base-Base interactions energy: -496.747 where: short stacking energy: -202.625 Base-Backbone interact. energy: -0.072 local terms energy: -225.864598 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -59.799 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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -673.135858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.135858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.135858 (E_RNA) where: Base-Base interactions energy: -473.471 where: short stacking energy: -194.844 Base-Backbone interact. energy: 0.678 local terms energy: -200.343664 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -206.196163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.196163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.196163 (E_RNA) where: Base-Base interactions energy: -91.216 where: short stacking energy: -61.911 Base-Backbone interact. energy: 1.921 local terms energy: -116.900886 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: 2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -911.006835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.006835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.006835 (E_RNA) where: Base-Base interactions energy: -643.344 where: short stacking energy: -279.784 Base-Backbone interact. energy: -0.088 local terms energy: -267.575402 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -81.874 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -899.750761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.750761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.750761 (E_RNA) where: Base-Base interactions energy: -624.405 where: short stacking energy: -275.692 Base-Backbone interact. energy: -0.128 local terms energy: -275.217676 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -82.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -851.670290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.670290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.670290 (E_RNA) where: Base-Base interactions energy: -586.748 where: short stacking energy: -249.544 Base-Backbone interact. energy: -0.294 local terms energy: -264.627926 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -770.695547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.695547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.695547 (E_RNA) where: Base-Base interactions energy: -527.152 where: short stacking energy: -217.584 Base-Backbone interact. energy: -0.871 local terms energy: -242.672003 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -66.994 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -742.723522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.723522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.723522 (E_RNA) where: Base-Base interactions energy: -506.460 where: short stacking energy: -216.655 Base-Backbone interact. energy: -0.311 local terms energy: -235.952451 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -57.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -735.684979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.684979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.684979 (E_RNA) where: Base-Base interactions energy: -491.601 where: short stacking energy: -209.850 Base-Backbone interact. energy: -0.109 local terms energy: -243.975287 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -72.030 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: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -712.276718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.276718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.276718 (E_RNA) where: Base-Base interactions energy: -495.565 where: short stacking energy: -211.486 Base-Backbone interact. energy: 0.222 local terms energy: -216.933747 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -58.217 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: 162 Temperature: 1.250000 Total energy: -737.231344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.231344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.231344 (E_RNA) where: Base-Base interactions energy: -514.470 where: short stacking energy: -227.313 Base-Backbone interact. energy: -0.675 local terms energy: -222.086335 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -66.285 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -643.534664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.534664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.534664 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -184.822 Base-Backbone interact. energy: 4.749 local terms energy: -210.831655 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -195.566944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.566944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.566944 (E_RNA) where: Base-Base interactions energy: -77.266 where: short stacking energy: -68.347 Base-Backbone interact. energy: -0.765 local terms energy: -117.535444 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: 5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -914.262721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.262721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.262721 (E_RNA) where: Base-Base interactions energy: -640.833 where: short stacking energy: -281.730 Base-Backbone interact. energy: -0.080 local terms energy: -273.350175 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -79.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -873.530508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.530508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.530508 (E_RNA) where: Base-Base interactions energy: -602.640 where: short stacking energy: -252.195 Base-Backbone interact. energy: -0.520 local terms energy: -270.370293 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -863.964873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.964873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.964873 (E_RNA) where: Base-Base interactions energy: -616.700 where: short stacking energy: -258.209 Base-Backbone interact. energy: -0.131 local terms energy: -247.133884 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -67.962 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -768.511693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.511693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.511693 (E_RNA) where: Base-Base interactions energy: -528.690 where: short stacking energy: -225.484 Base-Backbone interact. energy: -1.403 local terms energy: -238.418193 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -60.717 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -768.257077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.257077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.257077 (E_RNA) where: Base-Base interactions energy: -521.921 where: short stacking energy: -212.668 Base-Backbone interact. energy: -0.861 local terms energy: -245.475032 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -724.834593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.834593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.834593 (E_RNA) where: Base-Base interactions energy: -495.194 where: short stacking energy: -217.670 Base-Backbone interact. energy: -0.710 local terms energy: -228.930072 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -69.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -723.373888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.373888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.373888 (E_RNA) where: Base-Base interactions energy: -500.930 where: short stacking energy: -204.640 Base-Backbone interact. energy: -1.178 local terms energy: -221.265180 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -700.832086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.832086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.832086 (E_RNA) where: Base-Base interactions energy: -488.021 where: short stacking energy: -207.914 Base-Backbone interact. energy: 2.108 local terms energy: -214.918978 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -647.228569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.228569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.228569 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -182.680 Base-Backbone interact. energy: -1.711 local terms energy: -199.747850 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -54.699 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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -212.293534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.293534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.293534 (E_RNA) where: Base-Base interactions energy: -90.666 where: short stacking energy: -55.753 Base-Backbone interact. energy: -1.308 local terms energy: -120.319153 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: 12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -907.549153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.549153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.549153 (E_RNA) where: Base-Base interactions energy: -627.539 where: short stacking energy: -259.900 Base-Backbone interact. energy: -0.480 local terms energy: -279.530209 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -77.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -885.828249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.828249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.828249 (E_RNA) where: Base-Base interactions energy: -628.035 where: short stacking energy: -262.338 Base-Backbone interact. energy: 1.577 local terms energy: -259.369605 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -75.382 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: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -862.392285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.392285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.392285 (E_RNA) where: Base-Base interactions energy: -617.907 where: short stacking energy: -252.177 Base-Backbone interact. energy: 1.063 local terms energy: -245.548342 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -771.288086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.288086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.288086 (E_RNA) where: Base-Base interactions energy: -541.974 where: short stacking energy: -233.563 Base-Backbone interact. energy: -0.670 local terms energy: -228.644401 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -67.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -741.158977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.158977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.158977 (E_RNA) where: Base-Base interactions energy: -501.231 where: short stacking energy: -200.698 Base-Backbone interact. energy: -0.279 local terms energy: -239.648547 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -743.906861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.906861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.906861 (E_RNA) where: Base-Base interactions energy: -513.652 where: short stacking energy: -223.700 Base-Backbone interact. energy: 0.986 local terms energy: -231.240538 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -687.424280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.424280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.424280 (E_RNA) where: Base-Base interactions energy: -477.497 where: short stacking energy: -213.632 Base-Backbone interact. energy: -0.440 local terms energy: -209.487828 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -681.339832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.339832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.339832 (E_RNA) where: Base-Base interactions energy: -477.307 where: short stacking energy: -193.917 Base-Backbone interact. energy: -1.409 local terms energy: -202.623558 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -48.019 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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -639.768091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.768091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.768091 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.372 local terms energy: -195.368840 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -45.063 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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -193.963303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.963303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.963303 (E_RNA) where: Base-Base interactions energy: -59.276 where: short stacking energy: -51.866 Base-Backbone interact. energy: -2.214 local terms energy: -132.473015 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: 8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -917.070671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.070671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.070671 (E_RNA) where: Base-Base interactions energy: -641.190 where: short stacking energy: -277.135 Base-Backbone interact. energy: 0.209 local terms energy: -276.090044 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -80.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -879.609963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.609963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.609963 (E_RNA) where: Base-Base interactions energy: -622.701 where: short stacking energy: -262.593 Base-Backbone interact. energy: -0.009 local terms energy: -256.899138 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -73.252 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -878.461947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.461947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.461947 (E_RNA) where: Base-Base interactions energy: -624.288 where: short stacking energy: -266.006 Base-Backbone interact. energy: -0.624 local terms energy: -253.549858 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -80.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -758.218096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.218096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.218096 (E_RNA) where: Base-Base interactions energy: -511.790 where: short stacking energy: -216.678 Base-Backbone interact. energy: -1.286 local terms energy: -245.142547 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -58.991 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -751.280194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.280194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.280194 (E_RNA) where: Base-Base interactions energy: -518.129 where: short stacking energy: -224.256 Base-Backbone interact. energy: -0.685 local terms energy: -232.466238 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -727.738252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.738252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.738252 (E_RNA) where: Base-Base interactions energy: -496.752 where: short stacking energy: -205.652 Base-Backbone interact. energy: -0.576 local terms energy: -230.410471 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -723.779363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.779363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.779363 (E_RNA) where: Base-Base interactions energy: -505.545 where: short stacking energy: -211.722 Base-Backbone interact. energy: -1.664 local terms energy: -216.570282 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -707.742932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.742932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.742932 (E_RNA) where: Base-Base interactions energy: -496.710 where: short stacking energy: -202.908 Base-Backbone interact. energy: 0.174 local terms energy: -211.206863 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -669.748222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.748222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.748222 (E_RNA) where: Base-Base interactions energy: -466.531 where: short stacking energy: -185.346 Base-Backbone interact. energy: 0.913 local terms energy: -204.130742 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -214.403504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.403504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.403504 (E_RNA) where: Base-Base interactions energy: -83.661 where: short stacking energy: -76.946 Base-Backbone interact. energy: 0.318 local terms energy: -131.061135 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: 2.621 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: 166 Temperature: 0.900000 Total energy: -911.547069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.547069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.547069 (E_RNA) where: Base-Base interactions energy: -642.135 where: short stacking energy: -275.966 Base-Backbone interact. energy: 0.036 local terms energy: -269.447562 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -80.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -903.591756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.591756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.591756 (E_RNA) where: Base-Base interactions energy: -634.624 where: short stacking energy: -274.960 Base-Backbone interact. energy: -0.129 local terms energy: -268.838219 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -83.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -887.939470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.939470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.939470 (E_RNA) where: Base-Base interactions energy: -617.051 where: short stacking energy: -263.085 Base-Backbone interact. energy: 0.865 local terms energy: -271.753044 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -79.608 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: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -799.868539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.868539 (E_RNA) where: Base-Base interactions energy: -545.798 where: short stacking energy: -229.683 Base-Backbone interact. energy: -1.255 local terms energy: -252.814593 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -72.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -753.622433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.622433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.622433 (E_RNA) where: Base-Base interactions energy: -511.748 where: short stacking energy: -219.326 Base-Backbone interact. energy: -0.761 local terms energy: -241.113674 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -719.357407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.357407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.357407 (E_RNA) where: Base-Base interactions energy: -512.864 where: short stacking energy: -219.755 Base-Backbone interact. energy: -0.314 local terms energy: -206.179775 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -56.449 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -704.109087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.109087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.109087 (E_RNA) where: Base-Base interactions energy: -497.461 where: short stacking energy: -212.016 Base-Backbone interact. energy: -2.040 local terms energy: -204.607855 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -701.305826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.305826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.305826 (E_RNA) where: Base-Base interactions energy: -497.475 where: short stacking energy: -201.372 Base-Backbone interact. energy: -1.669 local terms energy: -202.161634 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -54.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -706.288420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.288420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.288420 (E_RNA) where: Base-Base interactions energy: -488.562 where: short stacking energy: -189.730 Base-Backbone interact. energy: -0.410 local terms energy: -217.316701 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -234.288360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.288360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.288360 (E_RNA) where: Base-Base interactions energy: -116.645 where: short stacking energy: -61.183 Base-Backbone interact. energy: -0.426 local terms energy: -117.217592 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.793 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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -914.040268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.040268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.040268 (E_RNA) where: Base-Base interactions energy: -643.518 where: short stacking energy: -261.098 Base-Backbone interact. energy: -0.667 local terms energy: -269.855315 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -76.155 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -916.484273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.484273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.484273 (E_RNA) where: Base-Base interactions energy: -628.332 where: short stacking energy: -273.553 Base-Backbone interact. energy: -0.062 local terms energy: -288.090390 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -88.720 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: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -884.463301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.463301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.463301 (E_RNA) where: Base-Base interactions energy: -636.738 where: short stacking energy: -262.335 Base-Backbone interact. energy: -0.184 local terms energy: -247.541405 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -75.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -804.488932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.488932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.488932 (E_RNA) where: Base-Base interactions energy: -565.759 where: short stacking energy: -230.688 Base-Backbone interact. energy: -0.638 local terms energy: -238.091986 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -66.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -735.425809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.425809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.425809 (E_RNA) where: Base-Base interactions energy: -508.393 where: short stacking energy: -217.487 Base-Backbone interact. energy: 0.366 local terms energy: -227.398088 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -61.889 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: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -734.540739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.540739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.540739 (E_RNA) where: Base-Base interactions energy: -515.582 where: short stacking energy: -198.628 Base-Backbone interact. energy: -0.489 local terms energy: -218.469290 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -56.634 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -715.162176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.162176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.162176 (E_RNA) where: Base-Base interactions energy: -498.216 where: short stacking energy: -199.508 Base-Backbone interact. energy: -0.951 local terms energy: -215.994607 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -707.019342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.019342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.019342 (E_RNA) where: Base-Base interactions energy: -491.232 where: short stacking energy: -202.340 Base-Backbone interact. energy: -0.397 local terms energy: -215.390245 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -698.120718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.120718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.120718 (E_RNA) where: Base-Base interactions energy: -485.521 where: short stacking energy: -203.390 Base-Backbone interact. energy: -0.371 local terms energy: -212.228633 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -58.279 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -236.209753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.209753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.209753 (E_RNA) where: Base-Base interactions energy: -96.038 where: short stacking energy: -71.113 Base-Backbone interact. energy: 0.920 local terms energy: -141.091554 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -925.484085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.484085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.484085 (E_RNA) where: Base-Base interactions energy: -651.205 where: short stacking energy: -284.173 Base-Backbone interact. energy: -0.073 local terms energy: -274.206182 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -912.406931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.406931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.406931 (E_RNA) where: Base-Base interactions energy: -636.851 where: short stacking energy: -278.475 Base-Backbone interact. energy: -0.479 local terms energy: -275.076884 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -85.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -875.197589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.197589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.197589 (E_RNA) where: Base-Base interactions energy: -610.401 where: short stacking energy: -256.830 Base-Backbone interact. energy: -0.203 local terms energy: -264.593289 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -77.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -788.264228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.264228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.264228 (E_RNA) where: Base-Base interactions energy: -544.694 where: short stacking energy: -237.878 Base-Backbone interact. energy: -1.000 local terms energy: -242.570487 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -73.994 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -753.878394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.878394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.878394 (E_RNA) where: Base-Base interactions energy: -509.075 where: short stacking energy: -223.197 Base-Backbone interact. energy: -0.206 local terms energy: -244.597779 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -65.737 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -729.048674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.048674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.048674 (E_RNA) where: Base-Base interactions energy: -501.898 where: short stacking energy: -212.052 Base-Backbone interact. energy: -0.249 local terms energy: -226.901859 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -49.989 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -709.995052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.995052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.995052 (E_RNA) where: Base-Base interactions energy: -498.190 where: short stacking energy: -213.516 Base-Backbone interact. energy: 0.062 local terms energy: -211.867846 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -61.473 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: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -698.104880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.104880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.104880 (E_RNA) where: Base-Base interactions energy: -486.761 where: short stacking energy: -203.623 Base-Backbone interact. energy: -2.275 local terms energy: -209.068891 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -689.895872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.895872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.895872 (E_RNA) where: Base-Base interactions energy: -479.109 where: short stacking energy: -201.167 Base-Backbone interact. energy: -1.723 local terms energy: -209.063751 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -54.417 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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -205.037259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.037259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.037259 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -60.077 Base-Backbone interact. energy: 0.669 local terms energy: -140.120996 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: 1.587 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: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -918.289620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.289620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.289620 (E_RNA) where: Base-Base interactions energy: -640.257 where: short stacking energy: -273.317 Base-Backbone interact. energy: -0.194 local terms energy: -277.838564 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -84.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -920.096253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.096253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.096253 (E_RNA) where: Base-Base interactions energy: -647.448 where: short stacking energy: -278.585 Base-Backbone interact. energy: -0.498 local terms energy: -272.150458 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -83.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -902.099032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.099032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.099032 (E_RNA) where: Base-Base interactions energy: -639.879 where: short stacking energy: -278.831 Base-Backbone interact. energy: -0.322 local terms energy: -261.898125 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -80.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -785.948353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.948353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.948353 (E_RNA) where: Base-Base interactions energy: -525.365 where: short stacking energy: -223.299 Base-Backbone interact. energy: -0.937 local terms energy: -259.646332 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -75.251 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -748.824211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.824211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.824211 (E_RNA) where: Base-Base interactions energy: -509.781 where: short stacking energy: -214.397 Base-Backbone interact. energy: -0.136 local terms energy: -238.907528 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -66.714 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -731.012670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.012670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.012670 (E_RNA) where: Base-Base interactions energy: -516.179 where: short stacking energy: -214.356 Base-Backbone interact. energy: -0.298 local terms energy: -214.535259 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -702.611476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.611476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.611476 (E_RNA) where: Base-Base interactions energy: -489.024 where: short stacking energy: -208.046 Base-Backbone interact. energy: -1.361 local terms energy: -212.226036 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -58.491 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: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -690.339048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.339048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.339048 (E_RNA) where: Base-Base interactions energy: -475.570 where: short stacking energy: -196.624 Base-Backbone interact. energy: -1.253 local terms energy: -213.516234 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -56.816 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: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -696.361944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.361944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.361944 (E_RNA) where: Base-Base interactions energy: -487.025 where: short stacking energy: -208.385 Base-Backbone interact. energy: -0.435 local terms energy: -208.901254 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -60.792 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -208.025371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.025371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.025371 (E_RNA) where: Base-Base interactions energy: -78.841 where: short stacking energy: -53.786 Base-Backbone interact. energy: -1.496 local terms energy: -127.688414 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: 5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -903.618097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.618097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.618097 (E_RNA) where: Base-Base interactions energy: -636.572 where: short stacking energy: -259.323 Base-Backbone interact. energy: -0.144 local terms energy: -266.901961 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -79.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -914.104677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.104677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.104677 (E_RNA) where: Base-Base interactions energy: -647.579 where: short stacking energy: -272.136 Base-Backbone interact. energy: -0.002 local terms energy: -266.523403 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -87.503 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -869.126596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.126596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.126596 (E_RNA) where: Base-Base interactions energy: -593.448 where: short stacking energy: -247.751 Base-Backbone interact. energy: -0.053 local terms energy: -275.624872 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -72.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -785.041330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.041330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.041330 (E_RNA) where: Base-Base interactions energy: -545.522 where: short stacking energy: -235.494 Base-Backbone interact. energy: -0.671 local terms energy: -238.848142 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -66.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -739.517373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.517373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.517373 (E_RNA) where: Base-Base interactions energy: -517.705 where: short stacking energy: -220.548 Base-Backbone interact. energy: -0.583 local terms energy: -221.229515 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -61.303 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -741.223700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.223700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.223700 (E_RNA) where: Base-Base interactions energy: -510.526 where: short stacking energy: -206.022 Base-Backbone interact. energy: -0.309 local terms energy: -230.388695 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -57.880 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: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -717.484075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.484075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.484075 (E_RNA) where: Base-Base interactions energy: -494.597 where: short stacking energy: -205.138 Base-Backbone interact. energy: -0.347 local terms energy: -222.539181 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -763.372539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.372539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.372539 (E_RNA) where: Base-Base interactions energy: -544.885 where: short stacking energy: -215.316 Base-Backbone interact. energy: -2.056 local terms energy: -216.431891 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -61.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -671.266264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.266264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.266264 (E_RNA) where: Base-Base interactions energy: -465.417 where: short stacking energy: -184.398 Base-Backbone interact. energy: 1.002 local terms energy: -206.851727 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -50.624 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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -200.636122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.636122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.636122 (E_RNA) where: Base-Base interactions energy: -80.532 where: short stacking energy: -67.556 Base-Backbone interact. energy: 0.947 local terms energy: -121.051167 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: 8.259 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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -916.887755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.887755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.887755 (E_RNA) where: Base-Base interactions energy: -633.399 where: short stacking energy: -268.201 Base-Backbone interact. energy: -0.047 local terms energy: -283.442588 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -82.313 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: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -907.785411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.785411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.785411 (E_RNA) where: Base-Base interactions energy: -635.398 where: short stacking energy: -276.047 Base-Backbone interact. energy: -0.351 local terms energy: -272.036667 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -87.337 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -875.289243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.289243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.289243 (E_RNA) where: Base-Base interactions energy: -628.326 where: short stacking energy: -250.640 Base-Backbone interact. energy: 0.996 local terms energy: -247.959361 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -81.086 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -781.120956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.120956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.120956 (E_RNA) where: Base-Base interactions energy: -547.276 where: short stacking energy: -221.495 Base-Backbone interact. energy: -1.206 local terms energy: -232.639053 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -744.644338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.644338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.644338 (E_RNA) where: Base-Base interactions energy: -501.046 where: short stacking energy: -215.749 Base-Backbone interact. energy: -0.244 local terms energy: -243.353484 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -742.963355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.963355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.963355 (E_RNA) where: Base-Base interactions energy: -521.431 where: short stacking energy: -209.011 Base-Backbone interact. energy: -0.393 local terms energy: -221.138675 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -681.179532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.179532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.179532 (E_RNA) where: Base-Base interactions energy: -470.530 where: short stacking energy: -207.758 Base-Backbone interact. energy: -0.300 local terms energy: -210.349454 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -52.285 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -771.025888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.025888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.025888 (E_RNA) where: Base-Base interactions energy: -538.686 where: short stacking energy: -221.451 Base-Backbone interact. energy: -0.545 local terms energy: -231.794853 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -62.004 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: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -691.743628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.743628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.743628 (E_RNA) where: Base-Base interactions energy: -483.959 where: short stacking energy: -208.320 Base-Backbone interact. energy: -0.738 local terms energy: -207.046943 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -56.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -246.290990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.290990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.290990 (E_RNA) where: Base-Base interactions energy: -103.245 where: short stacking energy: -64.632 Base-Backbone interact. energy: 0.778 local terms energy: -143.824595 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -16.475 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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -915.364592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.364592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.364592 (E_RNA) where: Base-Base interactions energy: -640.889 where: short stacking energy: -272.264 Base-Backbone interact. energy: -0.256 local terms energy: -274.219562 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -80.351 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: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -910.597560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.597560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.597560 (E_RNA) where: Base-Base interactions energy: -644.169 where: short stacking energy: -278.262 Base-Backbone interact. energy: 3.615 local terms energy: -270.043846 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -84.596 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -890.545569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.545569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.545569 (E_RNA) where: Base-Base interactions energy: -625.178 where: short stacking energy: -260.471 Base-Backbone interact. energy: -0.046 local terms energy: -265.321780 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -75.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -782.260459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.260459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.260459 (E_RNA) where: Base-Base interactions energy: -543.773 where: short stacking energy: -223.087 Base-Backbone interact. energy: -0.173 local terms energy: -238.314426 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -67.751 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -765.559453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.559453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.559453 (E_RNA) where: Base-Base interactions energy: -526.512 where: short stacking energy: -230.204 Base-Backbone interact. energy: -0.302 local terms energy: -238.745021 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -68.404 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: 172 Temperature: 1.150000 Total energy: -726.577637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.577637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.577637 (E_RNA) where: Base-Base interactions energy: -511.207 where: short stacking energy: -214.460 Base-Backbone interact. energy: 0.041 local terms energy: -215.411619 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -58.493 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -769.948374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.948374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.948374 (E_RNA) where: Base-Base interactions energy: -540.900 where: short stacking energy: -211.516 Base-Backbone interact. energy: -0.446 local terms energy: -228.602895 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -59.704 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -635.780047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.780047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.780047 (E_RNA) where: Base-Base interactions energy: -451.008 where: short stacking energy: -183.596 Base-Backbone interact. energy: -0.111 local terms energy: -184.660729 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -50.360 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -691.465602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.465602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.465602 (E_RNA) where: Base-Base interactions energy: -482.475 where: short stacking energy: -198.517 Base-Backbone interact. energy: 1.443 local terms energy: -210.433562 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -234.807640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.807640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.807640 (E_RNA) where: Base-Base interactions energy: -121.519 where: short stacking energy: -79.126 Base-Backbone interact. energy: -2.322 local terms energy: -110.966746 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: 5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -902.560029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.560029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.560029 (E_RNA) where: Base-Base interactions energy: -626.265 where: short stacking energy: -273.491 Base-Backbone interact. energy: -0.178 local terms energy: -276.117219 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -80.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -907.957932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.957932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.957932 (E_RNA) where: Base-Base interactions energy: -638.159 where: short stacking energy: -269.163 Base-Backbone interact. energy: -0.137 local terms energy: -269.662083 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -76.081 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -875.251901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.251901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.251901 (E_RNA) where: Base-Base interactions energy: -610.530 where: short stacking energy: -259.895 Base-Backbone interact. energy: -0.040 local terms energy: -264.682123 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -78.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -756.778051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.778051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.778051 (E_RNA) where: Base-Base interactions energy: -508.798 where: short stacking energy: -217.725 Base-Backbone interact. energy: -0.561 local terms energy: -247.419109 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -741.219353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.219353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.219353 (E_RNA) where: Base-Base interactions energy: -522.667 where: short stacking energy: -226.265 Base-Backbone interact. energy: -0.485 local terms energy: -218.067164 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -61.406 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -797.580972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.580972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.580972 (E_RNA) where: Base-Base interactions energy: -566.523 where: short stacking energy: -242.468 Base-Backbone interact. energy: 1.058 local terms energy: -232.116273 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -68.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -722.496393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.496393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.496393 (E_RNA) where: Base-Base interactions energy: -493.632 where: short stacking energy: -198.546 Base-Backbone interact. energy: 1.995 local terms energy: -230.859389 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -57.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -688.775039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.775039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.775039 (E_RNA) where: Base-Base interactions energy: -484.970 where: short stacking energy: -191.551 Base-Backbone interact. energy: -0.164 local terms energy: -203.641670 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -649.242105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.242105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.242105 (E_RNA) where: Base-Base interactions energy: -461.342 where: short stacking energy: -191.035 Base-Backbone interact. energy: 0.135 local terms energy: -188.034945 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -47.379 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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -207.418452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.418452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.418452 (E_RNA) where: Base-Base interactions energy: -82.962 where: short stacking energy: -49.105 Base-Backbone interact. energy: -1.184 local terms energy: -123.272404 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -22.821 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: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -904.214262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.214262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.214262 (E_RNA) where: Base-Base interactions energy: -639.718 where: short stacking energy: -268.346 Base-Backbone interact. energy: -0.026 local terms energy: -264.470444 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -78.401 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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -894.060277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.060277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.060277 (E_RNA) where: Base-Base interactions energy: -612.131 where: short stacking energy: -259.814 Base-Backbone interact. energy: 0.005 local terms energy: -281.934049 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -79.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -871.732452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.732452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.732452 (E_RNA) where: Base-Base interactions energy: -601.144 where: short stacking energy: -254.533 Base-Backbone interact. energy: -0.133 local terms energy: -270.455791 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -768.843768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.843768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.843768 (E_RNA) where: Base-Base interactions energy: -520.660 where: short stacking energy: -231.776 Base-Backbone interact. energy: -1.024 local terms energy: -247.159323 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -67.170 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -814.235058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.235058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.235058 (E_RNA) where: Base-Base interactions energy: -576.177 where: short stacking energy: -230.777 Base-Backbone interact. energy: -0.053 local terms energy: -238.005391 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -736.485777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.485777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.485777 (E_RNA) where: Base-Base interactions energy: -508.375 where: short stacking energy: -216.381 Base-Backbone interact. energy: -0.165 local terms energy: -227.945406 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -722.200676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.200676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.200676 (E_RNA) where: Base-Base interactions energy: -508.265 where: short stacking energy: -208.679 Base-Backbone interact. energy: -0.441 local terms energy: -213.495158 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -690.585856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.585856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.585856 (E_RNA) where: Base-Base interactions energy: -468.603 where: short stacking energy: -185.974 Base-Backbone interact. energy: 0.755 local terms energy: -222.737109 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -656.568940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.568940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.568940 (E_RNA) where: Base-Base interactions energy: -468.764 where: short stacking energy: -188.044 Base-Backbone interact. energy: -0.106 local terms energy: -187.699845 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -211.278384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.278384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.278384 (E_RNA) where: Base-Base interactions energy: -74.451 where: short stacking energy: -68.962 Base-Backbone interact. energy: 1.015 local terms energy: -137.842443 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -25.736 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -904.749080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.749080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.749080 (E_RNA) where: Base-Base interactions energy: -624.404 where: short stacking energy: -267.717 Base-Backbone interact. energy: -0.326 local terms energy: -280.019276 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -83.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -872.092549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.092549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.092549 (E_RNA) where: Base-Base interactions energy: -612.047 where: short stacking energy: -247.694 Base-Backbone interact. energy: -0.308 local terms energy: -259.736947 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -72.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -883.854045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.854045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.854045 (E_RNA) where: Base-Base interactions energy: -613.123 where: short stacking energy: -259.859 Base-Backbone interact. energy: -0.730 local terms energy: -270.001832 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -78.533 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: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -845.536994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.536994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.536994 (E_RNA) where: Base-Base interactions energy: -597.996 where: short stacking energy: -252.965 Base-Backbone interact. energy: -1.116 local terms energy: -246.425255 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -75.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -764.999783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.999783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.999783 (E_RNA) where: Base-Base interactions energy: -545.069 where: short stacking energy: -228.180 Base-Backbone interact. energy: -0.568 local terms energy: -219.362531 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -741.605727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.605727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.605727 (E_RNA) where: Base-Base interactions energy: -509.070 where: short stacking energy: -212.534 Base-Backbone interact. energy: -0.555 local terms energy: -231.980169 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -699.029034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.029034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.029034 (E_RNA) where: Base-Base interactions energy: -495.344 where: short stacking energy: -194.376 Base-Backbone interact. energy: -0.522 local terms energy: -203.162610 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -687.463720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.463720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.463720 (E_RNA) where: Base-Base interactions energy: -478.284 where: short stacking energy: -190.826 Base-Backbone interact. energy: 1.691 local terms energy: -210.870070 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -652.474793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.474793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.474793 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -175.110 Base-Backbone interact. energy: -0.883 local terms energy: -206.773881 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -214.207504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.207504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.207504 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -60.100 Base-Backbone interact. energy: -0.473 local terms energy: -147.980762 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: 1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -923.305368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.305368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.305368 (E_RNA) where: Base-Base interactions energy: -645.813 where: short stacking energy: -277.123 Base-Backbone interact. energy: -0.081 local terms energy: -277.411696 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -86.674 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: 176 Temperature: 0.950000 Total energy: -891.741498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.741498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.741498 (E_RNA) where: Base-Base interactions energy: -635.418 where: short stacking energy: -275.898 Base-Backbone interact. energy: -0.604 local terms energy: -255.719840 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -77.813 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: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -869.377328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.377328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.377328 (E_RNA) where: Base-Base interactions energy: -607.719 where: short stacking energy: -258.861 Base-Backbone interact. energy: 0.225 local terms energy: -261.882694 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -77.670 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -847.516468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.516468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.516468 (E_RNA) where: Base-Base interactions energy: -606.085 where: short stacking energy: -242.311 Base-Backbone interact. energy: -0.140 local terms energy: -241.291952 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -79.369 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -769.778355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.778355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.778355 (E_RNA) where: Base-Base interactions energy: -524.091 where: short stacking energy: -222.397 Base-Backbone interact. energy: 1.531 local terms energy: -247.218196 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -68.681 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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -734.784297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.784297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.784297 (E_RNA) where: Base-Base interactions energy: -512.957 where: short stacking energy: -224.243 Base-Backbone interact. energy: 1.319 local terms energy: -223.145908 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -64.727 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -727.891688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.891688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.891688 (E_RNA) where: Base-Base interactions energy: -497.610 where: short stacking energy: -214.791 Base-Backbone interact. energy: 0.370 local terms energy: -230.652478 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -695.247764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.247764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.247764 (E_RNA) where: Base-Base interactions energy: -496.292 where: short stacking energy: -209.862 Base-Backbone interact. energy: 0.117 local terms energy: -199.072181 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -666.984654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.984654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.984654 (E_RNA) where: Base-Base interactions energy: -459.954 where: short stacking energy: -180.561 Base-Backbone interact. energy: 0.166 local terms energy: -207.196029 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -202.578941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.578941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.578941 (E_RNA) where: Base-Base interactions energy: -65.001 where: short stacking energy: -61.636 Base-Backbone interact. energy: -0.829 local terms energy: -136.749019 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -933.697789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.697789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.697789 (E_RNA) where: Base-Base interactions energy: -647.945 where: short stacking energy: -285.748 Base-Backbone interact. energy: -0.013 local terms energy: -285.739608 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -88.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -888.378150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.378150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.378150 (E_RNA) where: Base-Base interactions energy: -622.101 where: short stacking energy: -258.886 Base-Backbone interact. energy: -1.307 local terms energy: -264.970447 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -80.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -869.864687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.864687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.864687 (E_RNA) where: Base-Base interactions energy: -607.961 where: short stacking energy: -245.464 Base-Backbone interact. energy: -0.280 local terms energy: -261.622994 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -76.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -852.344959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.344959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.344959 (E_RNA) where: Base-Base interactions energy: -594.691 where: short stacking energy: -249.399 Base-Backbone interact. energy: -0.244 local terms energy: -257.410000 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -74.583 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: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -736.841393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.841393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.841393 (E_RNA) where: Base-Base interactions energy: -515.243 where: short stacking energy: -225.573 Base-Backbone interact. energy: -0.349 local terms energy: -221.249363 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -59.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -749.920802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.920802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.920802 (E_RNA) where: Base-Base interactions energy: -512.466 where: short stacking energy: -213.786 Base-Backbone interact. energy: 1.189 local terms energy: -238.644222 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -696.831609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.831609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.831609 (E_RNA) where: Base-Base interactions energy: -480.299 where: short stacking energy: -197.637 Base-Backbone interact. energy: 1.490 local terms energy: -218.022051 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -711.004666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.004666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.004666 (E_RNA) where: Base-Base interactions energy: -492.770 where: short stacking energy: -199.789 Base-Backbone interact. energy: -0.317 local terms energy: -217.917325 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -59.208 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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -664.582273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.582273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.582273 (E_RNA) where: Base-Base interactions energy: -470.968 where: short stacking energy: -194.810 Base-Backbone interact. energy: 3.262 local terms energy: -196.876343 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -203.994769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.994769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.994769 (E_RNA) where: Base-Base interactions energy: -69.544 where: short stacking energy: -51.281 Base-Backbone interact. energy: -0.798 local terms energy: -133.653052 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: 8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -909.912376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.912376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.912376 (E_RNA) where: Base-Base interactions energy: -630.705 where: short stacking energy: -267.629 Base-Backbone interact. energy: -0.072 local terms energy: -279.135924 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -85.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -892.429929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.429929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.429929 (E_RNA) where: Base-Base interactions energy: -637.148 where: short stacking energy: -269.293 Base-Backbone interact. energy: -0.341 local terms energy: -254.941362 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -873.914533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.914533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.914533 (E_RNA) where: Base-Base interactions energy: -604.603 where: short stacking energy: -255.323 Base-Backbone interact. energy: -0.593 local terms energy: -268.718512 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -79.273 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -848.801734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.801734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.801734 (E_RNA) where: Base-Base interactions energy: -584.913 where: short stacking energy: -253.838 Base-Backbone interact. energy: -1.031 local terms energy: -262.858296 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -76.506 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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -765.421981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.421981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.421981 (E_RNA) where: Base-Base interactions energy: -531.102 where: short stacking energy: -218.402 Base-Backbone interact. energy: -0.226 local terms energy: -234.093646 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -729.686633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.686633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.686633 (E_RNA) where: Base-Base interactions energy: -497.523 where: short stacking energy: -206.954 Base-Backbone interact. energy: 1.006 local terms energy: -233.170020 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -57.907 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -703.510842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.510842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.510842 (E_RNA) where: Base-Base interactions energy: -473.377 where: short stacking energy: -203.876 Base-Backbone interact. energy: -1.042 local terms energy: -229.091756 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -713.623376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.623376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.623376 (E_RNA) where: Base-Base interactions energy: -495.780 where: short stacking energy: -206.747 Base-Backbone interact. energy: 0.505 local terms energy: -218.348367 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -56.259 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -674.937114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.937114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.937114 (E_RNA) where: Base-Base interactions energy: -473.878 where: short stacking energy: -194.063 Base-Backbone interact. energy: -0.717 local terms energy: -200.342490 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -201.387930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.387930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.387930 (E_RNA) where: Base-Base interactions energy: -76.389 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.369 local terms energy: -124.630075 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: 3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -912.290114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.290114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.290114 (E_RNA) where: Base-Base interactions energy: -631.089 where: short stacking energy: -253.355 Base-Backbone interact. energy: -0.421 local terms energy: -280.780061 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -85.757 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -897.445610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.445610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.445610 (E_RNA) where: Base-Base interactions energy: -632.957 where: short stacking energy: -277.203 Base-Backbone interact. energy: -0.006 local terms energy: -264.482456 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -84.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -883.771200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.771200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.771200 (E_RNA) where: Base-Base interactions energy: -618.094 where: short stacking energy: -264.023 Base-Backbone interact. energy: -0.072 local terms energy: -265.605369 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -83.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -848.200534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.200534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.200534 (E_RNA) where: Base-Base interactions energy: -591.977 where: short stacking energy: -245.672 Base-Backbone interact. energy: -1.164 local terms energy: -255.059062 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -68.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -763.594593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.594593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.594593 (E_RNA) where: Base-Base interactions energy: -534.445 where: short stacking energy: -222.485 Base-Backbone interact. energy: -0.261 local terms energy: -228.887955 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -739.577974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.577974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.577974 (E_RNA) where: Base-Base interactions energy: -517.419 where: short stacking energy: -222.412 Base-Backbone interact. energy: 2.559 local terms energy: -224.718035 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -65.160 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: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -701.256110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.256110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.256110 (E_RNA) where: Base-Base interactions energy: -481.443 where: short stacking energy: -209.681 Base-Backbone interact. energy: -0.470 local terms energy: -219.343029 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -65.947 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: 179 Temperature: 1.250000 Total energy: -697.498289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.498289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.498289 (E_RNA) where: Base-Base interactions energy: -495.462 where: short stacking energy: -196.103 Base-Backbone interact. energy: -0.541 local terms energy: -201.495249 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -701.893027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.893027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.893027 (E_RNA) where: Base-Base interactions energy: -475.428 where: short stacking energy: -198.909 Base-Backbone interact. energy: -0.601 local terms energy: -225.864001 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -199.902811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.902811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.902811 (E_RNA) where: Base-Base interactions energy: -61.407 where: short stacking energy: -56.027 Base-Backbone interact. energy: 2.300 local terms energy: -140.796081 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -923.716316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.716316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.716316 (E_RNA) where: Base-Base interactions energy: -634.421 where: short stacking energy: -265.206 Base-Backbone interact. energy: -0.411 local terms energy: -288.884005 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -84.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -894.931236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.931236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.931236 (E_RNA) where: Base-Base interactions energy: -630.395 where: short stacking energy: -259.610 Base-Backbone interact. energy: 1.688 local terms energy: -266.223314 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -867.928133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.928133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.928133 (E_RNA) where: Base-Base interactions energy: -604.744 where: short stacking energy: -257.932 Base-Backbone interact. energy: -0.646 local terms energy: -262.538340 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -82.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -857.640181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.640181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.640181 (E_RNA) where: Base-Base interactions energy: -611.496 where: short stacking energy: -253.663 Base-Backbone interact. energy: 1.115 local terms energy: -247.258316 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -76.386 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -741.290019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.290019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.290019 (E_RNA) where: Base-Base interactions energy: -514.795 where: short stacking energy: -215.171 Base-Backbone interact. energy: -1.274 local terms energy: -225.220740 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -57.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -742.149929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.149929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.149929 (E_RNA) where: Base-Base interactions energy: -504.637 where: short stacking energy: -209.865 Base-Backbone interact. energy: -0.700 local terms energy: -236.813214 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -59.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -723.401902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.401902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.401902 (E_RNA) where: Base-Base interactions energy: -504.574 where: short stacking energy: -210.780 Base-Backbone interact. energy: 0.028 local terms energy: -218.855589 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -695.329439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.329439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.329439 (E_RNA) where: Base-Base interactions energy: -497.598 where: short stacking energy: -205.203 Base-Backbone interact. energy: -0.119 local terms energy: -197.613137 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -686.504034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.504034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.504034 (E_RNA) where: Base-Base interactions energy: -491.903 where: short stacking energy: -198.203 Base-Backbone interact. energy: -1.217 local terms energy: -193.384809 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -202.822155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.822155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.822155 (E_RNA) where: Base-Base interactions energy: -72.781 where: short stacking energy: -58.793 Base-Backbone interact. energy: 4.064 local terms energy: -134.105214 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: 15.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -910.894287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.894287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.894287 (E_RNA) where: Base-Base interactions energy: -642.770 where: short stacking energy: -274.783 Base-Backbone interact. energy: -0.120 local terms energy: -268.004476 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -81.419 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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -890.934638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.934638 (E_RNA) where: Base-Base interactions energy: -623.902 where: short stacking energy: -256.985 Base-Backbone interact. energy: -0.177 local terms energy: -266.855835 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -78.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -853.419784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.419784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.419784 (E_RNA) where: Base-Base interactions energy: -607.341 where: short stacking energy: -255.339 Base-Backbone interact. energy: -0.159 local terms energy: -245.919982 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -74.079 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -776.905458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.905458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.905458 (E_RNA) where: Base-Base interactions energy: -539.241 where: short stacking energy: -230.216 Base-Backbone interact. energy: -1.122 local terms energy: -236.542541 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -68.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -821.203219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.203219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.203219 (E_RNA) where: Base-Base interactions energy: -595.828 where: short stacking energy: -250.061 Base-Backbone interact. energy: -0.028 local terms energy: -225.347141 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -72.527 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: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -738.108222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.108222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.108222 (E_RNA) where: Base-Base interactions energy: -511.238 where: short stacking energy: -222.034 Base-Backbone interact. energy: 0.934 local terms energy: -227.803764 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -62.149 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -739.853179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.853179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.853179 (E_RNA) where: Base-Base interactions energy: -510.757 where: short stacking energy: -223.121 Base-Backbone interact. energy: -0.846 local terms energy: -228.249964 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -702.102845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.102845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.102845 (E_RNA) where: Base-Base interactions energy: -487.062 where: short stacking energy: -203.747 Base-Backbone interact. energy: -0.118 local terms energy: -214.922867 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -57.483 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -688.329368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.329368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.329368 (E_RNA) where: Base-Base interactions energy: -477.433 where: short stacking energy: -203.428 Base-Backbone interact. energy: -0.529 local terms energy: -210.366617 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -53.700 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -205.764952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.764952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.764952 (E_RNA) where: Base-Base interactions energy: -78.615 where: short stacking energy: -60.155 Base-Backbone interact. energy: -0.667 local terms energy: -126.483377 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: 7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -916.411991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.411991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.411991 (E_RNA) where: Base-Base interactions energy: -626.724 where: short stacking energy: -283.157 Base-Backbone interact. energy: -0.095 local terms energy: -289.593514 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -90.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -909.292314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.292314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.292314 (E_RNA) where: Base-Base interactions energy: -645.883 where: short stacking energy: -279.335 Base-Backbone interact. energy: -0.664 local terms energy: -262.744845 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -82.935 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -863.102123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.102123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.102123 (E_RNA) where: Base-Base interactions energy: -597.039 where: short stacking energy: -254.940 Base-Backbone interact. energy: -0.100 local terms energy: -265.963011 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -80.565 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -770.702256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.702256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.702256 (E_RNA) where: Base-Base interactions energy: -527.610 where: short stacking energy: -224.828 Base-Backbone interact. energy: -0.321 local terms energy: -242.770663 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -65.600 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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -807.804493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.804493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.804493 (E_RNA) where: Base-Base interactions energy: -561.597 where: short stacking energy: -224.962 Base-Backbone interact. energy: -0.652 local terms energy: -245.555474 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -739.867179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.867179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.867179 (E_RNA) where: Base-Base interactions energy: -497.037 where: short stacking energy: -220.884 Base-Backbone interact. energy: 0.148 local terms energy: -242.978764 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -72.274 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: 182 Temperature: 1.200000 Total energy: -710.497083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.497083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.497083 (E_RNA) where: Base-Base interactions energy: -488.550 where: short stacking energy: -189.008 Base-Backbone interact. energy: -0.204 local terms energy: -221.742946 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -694.073789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.073789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.073789 (E_RNA) where: Base-Base interactions energy: -491.547 where: short stacking energy: -198.147 Base-Backbone interact. energy: -0.375 local terms energy: -202.152034 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -55.725 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: 182 Temperature: 1.300000 Total energy: -657.369732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.369732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.369732 (E_RNA) where: Base-Base interactions energy: -449.242 where: short stacking energy: -182.817 Base-Backbone interact. energy: -0.426 local terms energy: -207.700901 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -203.790931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.790931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.790931 (E_RNA) where: Base-Base interactions energy: -70.777 where: short stacking energy: -56.957 Base-Backbone interact. energy: -1.406 local terms energy: -131.607364 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: 3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -921.964889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.964889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.964889 (E_RNA) where: Base-Base interactions energy: -645.926 where: short stacking energy: -278.753 Base-Backbone interact. energy: -0.002 local terms energy: -276.036271 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -85.108 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -898.952002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.952002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.952002 (E_RNA) where: Base-Base interactions energy: -634.038 where: short stacking energy: -278.327 Base-Backbone interact. energy: -0.451 local terms energy: -264.463359 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -86.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -847.438159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.438159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.438159 (E_RNA) where: Base-Base interactions energy: -584.979 where: short stacking energy: -242.434 Base-Backbone interact. energy: -0.181 local terms energy: -262.278449 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -69.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -823.534034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.534034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.534034 (E_RNA) where: Base-Base interactions energy: -596.445 where: short stacking energy: -243.693 Base-Backbone interact. energy: -0.153 local terms energy: -226.936331 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -68.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -779.702032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.702032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.702032 (E_RNA) where: Base-Base interactions energy: -540.105 where: short stacking energy: -251.997 Base-Backbone interact. energy: -0.056 local terms energy: -239.540903 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -75.731 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -751.849124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.849124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.849124 (E_RNA) where: Base-Base interactions energy: -508.051 where: short stacking energy: -214.612 Base-Backbone interact. energy: -0.343 local terms energy: -243.455593 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -704.602066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.602066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.602066 (E_RNA) where: Base-Base interactions energy: -491.713 where: short stacking energy: -206.974 Base-Backbone interact. energy: 1.129 local terms energy: -214.018497 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -664.866141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.866141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.866141 (E_RNA) where: Base-Base interactions energy: -464.417 where: short stacking energy: -181.878 Base-Backbone interact. energy: -0.712 local terms energy: -199.737432 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -697.219948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.219948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.219948 (E_RNA) where: Base-Base interactions energy: -485.591 where: short stacking energy: -204.625 Base-Backbone interact. energy: 0.954 local terms energy: -212.583173 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -59.805 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: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -205.431848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.431848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.431848 (E_RNA) where: Base-Base interactions energy: -64.884 where: short stacking energy: -50.408 Base-Backbone interact. energy: 1.966 local terms energy: -142.513605 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: 5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -921.299419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.299419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.299419 (E_RNA) where: Base-Base interactions energy: -648.804 where: short stacking energy: -290.799 Base-Backbone interact. energy: -0.015 local terms energy: -272.480692 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -84.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -901.578922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.578922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.578922 (E_RNA) where: Base-Base interactions energy: -626.451 where: short stacking energy: -284.486 Base-Backbone interact. energy: -0.021 local terms energy: -275.106210 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -85.642 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -862.249029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.249029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.249029 (E_RNA) where: Base-Base interactions energy: -610.389 where: short stacking energy: -259.926 Base-Backbone interact. energy: -0.630 local terms energy: -251.229551 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -81.430 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: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -846.885856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.885856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.885856 (E_RNA) where: Base-Base interactions energy: -608.048 where: short stacking energy: -264.398 Base-Backbone interact. energy: -0.080 local terms energy: -238.757724 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -76.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -760.850853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.850853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.850853 (E_RNA) where: Base-Base interactions energy: -533.917 where: short stacking energy: -234.553 Base-Backbone interact. energy: -0.065 local terms energy: -226.869004 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -69.244 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -728.553729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.553729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.553729 (E_RNA) where: Base-Base interactions energy: -499.952 where: short stacking energy: -201.365 Base-Backbone interact. energy: -0.476 local terms energy: -228.125921 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -57.965 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -707.037233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.037233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.037233 (E_RNA) where: Base-Base interactions energy: -505.411 where: short stacking energy: -203.163 Base-Backbone interact. energy: -0.953 local terms energy: -200.673350 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -53.465 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -702.393362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.393362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.393362 (E_RNA) where: Base-Base interactions energy: -485.135 where: short stacking energy: -196.993 Base-Backbone interact. energy: -0.277 local terms energy: -216.981035 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -704.463385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.463385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.463385 (E_RNA) where: Base-Base interactions energy: -482.854 where: short stacking energy: -199.431 Base-Backbone interact. energy: -0.116 local terms energy: -221.493295 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -218.797360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.797360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.797360 (E_RNA) where: Base-Base interactions energy: -87.985 where: short stacking energy: -67.378 Base-Backbone interact. energy: 1.353 local terms energy: -132.164854 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: 5.155 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -919.253769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.253769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.253769 (E_RNA) where: Base-Base interactions energy: -644.641 where: short stacking energy: -275.458 Base-Backbone interact. energy: -0.698 local terms energy: -273.914959 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -88.455 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -898.675064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.675064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.675064 (E_RNA) where: Base-Base interactions energy: -630.807 where: short stacking energy: -271.522 Base-Backbone interact. energy: -0.229 local terms energy: -267.639470 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -84.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -841.698516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.698516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.698516 (E_RNA) where: Base-Base interactions energy: -594.519 where: short stacking energy: -252.089 Base-Backbone interact. energy: -0.242 local terms energy: -246.936850 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -75.433 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -847.676647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.676647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.676647 (E_RNA) where: Base-Base interactions energy: -610.567 where: short stacking energy: -251.242 Base-Backbone interact. energy: -0.380 local terms energy: -236.730034 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -70.252 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -726.527776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.527776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.527776 (E_RNA) where: Base-Base interactions energy: -491.914 where: short stacking energy: -202.402 Base-Backbone interact. energy: -0.338 local terms energy: -234.274898 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -722.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.287745 (E_RNA) where: Base-Base interactions energy: -500.747 where: short stacking energy: -200.623 Base-Backbone interact. energy: -0.916 local terms energy: -220.625087 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -716.809331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.809331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.809331 (E_RNA) where: Base-Base interactions energy: -493.962 where: short stacking energy: -197.920 Base-Backbone interact. energy: -0.112 local terms energy: -222.735603 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -63.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -708.248567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.248567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.248567 (E_RNA) where: Base-Base interactions energy: -487.920 where: short stacking energy: -207.032 Base-Backbone interact. energy: 1.008 local terms energy: -221.336556 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -55.296 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -686.781290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.781290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.781290 (E_RNA) where: Base-Base interactions energy: -484.766 where: short stacking energy: -201.865 Base-Backbone interact. energy: -0.430 local terms energy: -201.585056 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -247.881695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.881695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.881695 (E_RNA) where: Base-Base interactions energy: -106.913 where: short stacking energy: -70.964 Base-Backbone interact. energy: 0.505 local terms energy: -141.473946 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -925.313856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.313856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.313856 (E_RNA) where: Base-Base interactions energy: -652.014 where: short stacking energy: -282.025 Base-Backbone interact. energy: 0.616 local terms energy: -273.916293 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -83.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -902.128827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.128827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.128827 (E_RNA) where: Base-Base interactions energy: -628.348 where: short stacking energy: -268.285 Base-Backbone interact. energy: -0.480 local terms energy: -273.300967 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -83.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -862.049862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.049862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.049862 (E_RNA) where: Base-Base interactions energy: -615.339 where: short stacking energy: -254.628 Base-Backbone interact. energy: -0.327 local terms energy: -246.384286 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -821.667228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.667228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.667228 (E_RNA) where: Base-Base interactions energy: -572.082 where: short stacking energy: -235.100 Base-Backbone interact. energy: 2.126 local terms energy: -251.710861 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -752.349774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.349774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.349774 (E_RNA) where: Base-Base interactions energy: -522.093 where: short stacking energy: -219.110 Base-Backbone interact. energy: -0.308 local terms energy: -229.948837 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -719.674884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.674884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.674884 (E_RNA) where: Base-Base interactions energy: -502.262 where: short stacking energy: -210.075 Base-Backbone interact. energy: -0.565 local terms energy: -216.848163 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -59.678 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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -707.161517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.161517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.161517 (E_RNA) where: Base-Base interactions energy: -490.979 where: short stacking energy: -188.215 Base-Backbone interact. energy: -0.545 local terms energy: -215.637237 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -692.308686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.308686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.308686 (E_RNA) where: Base-Base interactions energy: -486.777 where: short stacking energy: -207.587 Base-Backbone interact. energy: -0.495 local terms energy: -205.036661 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -694.478688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.478688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.478688 (E_RNA) where: Base-Base interactions energy: -478.349 where: short stacking energy: -194.915 Base-Backbone interact. energy: -0.765 local terms energy: -215.364681 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -58.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -198.426619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.426619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.426619 (E_RNA) where: Base-Base interactions energy: -62.514 where: short stacking energy: -57.774 Base-Backbone interact. energy: -1.002 local terms energy: -134.910078 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -892.006705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.006705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.006705 (E_RNA) where: Base-Base interactions energy: -623.280 where: short stacking energy: -262.991 Base-Backbone interact. energy: -0.791 local terms energy: -267.935424 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -77.613 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -891.861126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.861126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.861126 (E_RNA) where: Base-Base interactions energy: -631.250 where: short stacking energy: -272.685 Base-Backbone interact. energy: -0.061 local terms energy: -260.549599 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -80.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -866.061834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.061834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.061834 (E_RNA) where: Base-Base interactions energy: -612.372 where: short stacking energy: -264.777 Base-Backbone interact. energy: -0.201 local terms energy: -253.489619 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -81.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -825.393924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.393924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.393924 (E_RNA) where: Base-Base interactions energy: -590.240 where: short stacking energy: -237.023 Base-Backbone interact. energy: -0.317 local terms energy: -234.837681 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -66.663 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: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -753.967985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.967985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.967985 (E_RNA) where: Base-Base interactions energy: -526.450 where: short stacking energy: -226.504 Base-Backbone interact. energy: -0.380 local terms energy: -227.137956 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -63.096 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: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -737.082326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.082326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.082326 (E_RNA) where: Base-Base interactions energy: -512.773 where: short stacking energy: -222.614 Base-Backbone interact. energy: 0.314 local terms energy: -224.623108 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -61.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -721.452459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.452459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.452459 (E_RNA) where: Base-Base interactions energy: -488.844 where: short stacking energy: -207.317 Base-Backbone interact. energy: -0.284 local terms energy: -232.324613 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -703.866983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.866983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.866983 (E_RNA) where: Base-Base interactions energy: -498.105 where: short stacking energy: -207.255 Base-Backbone interact. energy: -0.375 local terms energy: -205.386964 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -692.775131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.775131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.775131 (E_RNA) where: Base-Base interactions energy: -483.978 where: short stacking energy: -193.175 Base-Backbone interact. energy: -0.613 local terms energy: -208.183652 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -214.901680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.901680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.901680 (E_RNA) where: Base-Base interactions energy: -63.855 where: short stacking energy: -60.257 Base-Backbone interact. energy: -0.643 local terms energy: -150.403502 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -914.890805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.890805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.890805 (E_RNA) where: Base-Base interactions energy: -639.193 where: short stacking energy: -275.942 Base-Backbone interact. energy: 0.319 local terms energy: -276.016485 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -85.956 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: 188 Temperature: 0.950000 Total energy: -901.491979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.491979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.491979 (E_RNA) where: Base-Base interactions energy: -649.364 where: short stacking energy: -272.098 Base-Backbone interact. energy: -0.048 local terms energy: -252.080002 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -80.175 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: 188 Temperature: 1.000000 Total energy: -863.496259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.496259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.496259 (E_RNA) where: Base-Base interactions energy: -610.375 where: short stacking energy: -255.549 Base-Backbone interact. energy: -0.657 local terms energy: -252.464555 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -75.335 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: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -849.075960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.075960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.075960 (E_RNA) where: Base-Base interactions energy: -595.878 where: short stacking energy: -237.966 Base-Backbone interact. energy: 0.852 local terms energy: -254.049789 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -72.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -743.035193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.035193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.035193 (E_RNA) where: Base-Base interactions energy: -514.794 where: short stacking energy: -195.667 Base-Backbone interact. energy: 0.698 local terms energy: -228.938950 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -55.297 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -727.983709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.983709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.983709 (E_RNA) where: Base-Base interactions energy: -498.568 where: short stacking energy: -196.687 Base-Backbone interact. energy: -0.315 local terms energy: -229.100932 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -721.527415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.527415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.527415 (E_RNA) where: Base-Base interactions energy: -498.720 where: short stacking energy: -207.118 Base-Backbone interact. energy: -0.622 local terms energy: -222.185402 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -53.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -696.289618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.289618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.289618 (E_RNA) where: Base-Base interactions energy: -490.688 where: short stacking energy: -211.100 Base-Backbone interact. energy: -0.550 local terms energy: -205.051354 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -54.445 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -681.955898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.955898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.955898 (E_RNA) where: Base-Base interactions energy: -476.143 where: short stacking energy: -192.041 Base-Backbone interact. energy: -0.407 local terms energy: -205.406183 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -199.971953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.971953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.971953 (E_RNA) where: Base-Base interactions energy: -81.006 where: short stacking energy: -71.350 Base-Backbone interact. energy: -1.049 local terms energy: -117.917326 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: 2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -931.808697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.808697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.808697 (E_RNA) where: Base-Base interactions energy: -658.988 where: short stacking energy: -287.639 Base-Backbone interact. energy: -0.529 local terms energy: -272.291803 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -86.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -915.871472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.871472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.871472 (E_RNA) where: Base-Base interactions energy: -641.216 where: short stacking energy: -279.276 Base-Backbone interact. energy: 0.566 local terms energy: -275.220945 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -83.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -849.858210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.858210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.858210 (E_RNA) where: Base-Base interactions energy: -604.800 where: short stacking energy: -254.016 Base-Backbone interact. energy: 1.223 local terms energy: -246.281945 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -71.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -839.577150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.577150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.577150 (E_RNA) where: Base-Base interactions energy: -593.544 where: short stacking energy: -248.643 Base-Backbone interact. energy: -0.955 local terms energy: -245.078129 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -72.776 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -759.243303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.243303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.243303 (E_RNA) where: Base-Base interactions energy: -536.675 where: short stacking energy: -220.745 Base-Backbone interact. energy: 1.497 local terms energy: -224.065179 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -753.250587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.250587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.250587 (E_RNA) where: Base-Base interactions energy: -524.363 where: short stacking energy: -232.548 Base-Backbone interact. energy: -0.623 local terms energy: -228.264466 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -719.299427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.299427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.299427 (E_RNA) where: Base-Base interactions energy: -508.934 where: short stacking energy: -215.913 Base-Backbone interact. energy: -0.550 local terms energy: -209.814787 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -59.389 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: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -692.757394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.757394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.757394 (E_RNA) where: Base-Base interactions energy: -478.638 where: short stacking energy: -211.590 Base-Backbone interact. energy: -1.108 local terms energy: -213.011646 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -699.345703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.345703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.345703 (E_RNA) where: Base-Base interactions energy: -488.996 where: short stacking energy: -201.353 Base-Backbone interact. energy: 1.507 local terms energy: -211.856635 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -59.653 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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -204.005384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.005384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.005384 (E_RNA) where: Base-Base interactions energy: -69.052 where: short stacking energy: -41.389 Base-Backbone interact. energy: 0.628 local terms energy: -135.581680 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: 4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -928.339177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.339177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.339177 (E_RNA) where: Base-Base interactions energy: -636.886 where: short stacking energy: -284.362 Base-Backbone interact. energy: -0.013 local terms energy: -291.440097 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -87.107 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -910.119380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.119380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.119380 (E_RNA) where: Base-Base interactions energy: -641.973 where: short stacking energy: -275.798 Base-Backbone interact. energy: -0.104 local terms energy: -268.041884 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -83.002 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: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -891.440983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.440983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.440983 (E_RNA) where: Base-Base interactions energy: -631.871 where: short stacking energy: -269.259 Base-Backbone interact. energy: -0.909 local terms energy: -258.661218 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -80.864 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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -848.546711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.546711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.546711 (E_RNA) where: Base-Base interactions energy: -603.355 where: short stacking energy: -249.515 Base-Backbone interact. energy: -0.700 local terms energy: -244.491263 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -770.006998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.006998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.006998 (E_RNA) where: Base-Base interactions energy: -529.656 where: short stacking energy: -222.563 Base-Backbone interact. energy: -0.389 local terms energy: -239.962791 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -56.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -741.621754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.621754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.621754 (E_RNA) where: Base-Base interactions energy: -511.773 where: short stacking energy: -214.920 Base-Backbone interact. energy: 1.677 local terms energy: -231.525045 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -730.815716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.815716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.815716 (E_RNA) where: Base-Base interactions energy: -496.549 where: short stacking energy: -216.150 Base-Backbone interact. energy: -0.327 local terms energy: -233.939437 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -63.861 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -719.251170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.251170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.251170 (E_RNA) where: Base-Base interactions energy: -499.914 where: short stacking energy: -207.595 Base-Backbone interact. energy: 1.516 local terms energy: -220.853541 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -60.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -667.044188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.044188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.044188 (E_RNA) where: Base-Base interactions energy: -464.969 where: short stacking energy: -184.413 Base-Backbone interact. energy: 1.065 local terms energy: -203.139564 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -202.624761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.624761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.624761 (E_RNA) where: Base-Base interactions energy: -75.754 where: short stacking energy: -45.806 Base-Backbone interact. energy: -1.228 local terms energy: -125.642344 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: 10.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -929.918935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.918935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.918935 (E_RNA) where: Base-Base interactions energy: -644.476 where: short stacking energy: -282.625 Base-Backbone interact. energy: -0.095 local terms energy: -285.348790 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -87.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -886.435016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.435016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.435016 (E_RNA) where: Base-Base interactions energy: -618.600 where: short stacking energy: -256.574 Base-Backbone interact. energy: -0.220 local terms energy: -267.614954 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -79.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -872.380259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.380259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.380259 (E_RNA) where: Base-Base interactions energy: -612.875 where: short stacking energy: -265.912 Base-Backbone interact. energy: -0.319 local terms energy: -259.186513 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -77.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -850.388407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.388407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.388407 (E_RNA) where: Base-Base interactions energy: -605.560 where: short stacking energy: -255.184 Base-Backbone interact. energy: -0.430 local terms energy: -244.398890 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -66.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -752.219121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.219121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.219121 (E_RNA) where: Base-Base interactions energy: -520.234 where: short stacking energy: -217.490 Base-Backbone interact. energy: -1.212 local terms energy: -230.772840 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -60.258 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: 191 Temperature: 1.150000 Total energy: -738.638792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.638792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.638792 (E_RNA) where: Base-Base interactions energy: -506.757 where: short stacking energy: -216.411 Base-Backbone interact. energy: -1.131 local terms energy: -230.751479 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -60.764 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: 191 Temperature: 1.200000 Total energy: -716.231890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.231890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.231890 (E_RNA) where: Base-Base interactions energy: -485.484 where: short stacking energy: -206.857 Base-Backbone interact. energy: -0.766 local terms energy: -229.981282 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -710.265098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.265098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.265098 (E_RNA) where: Base-Base interactions energy: -477.767 where: short stacking energy: -204.493 Base-Backbone interact. energy: -0.473 local terms energy: -232.025369 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -60.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -667.101932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.101932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.101932 (E_RNA) where: Base-Base interactions energy: -466.093 where: short stacking energy: -188.957 Base-Backbone interact. energy: 1.706 local terms energy: -202.714835 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -199.787395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.787395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.787395 (E_RNA) where: Base-Base interactions energy: -71.566 where: short stacking energy: -53.776 Base-Backbone interact. energy: -0.463 local terms energy: -127.758064 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: 2.692 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: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -915.163623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.163623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.163623 (E_RNA) where: Base-Base interactions energy: -648.898 where: short stacking energy: -281.373 Base-Backbone interact. energy: -0.275 local terms energy: -265.990694 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -81.908 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -900.190710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.190710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.190710 (E_RNA) where: Base-Base interactions energy: -626.323 where: short stacking energy: -268.336 Base-Backbone interact. energy: -0.391 local terms energy: -273.476736 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -81.498 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -880.700926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.700926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.700926 (E_RNA) where: Base-Base interactions energy: -610.772 where: short stacking energy: -260.635 Base-Backbone interact. energy: -0.479 local terms energy: -269.449221 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -81.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -841.312791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.312791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.312791 (E_RNA) where: Base-Base interactions energy: -589.691 where: short stacking energy: -244.938 Base-Backbone interact. energy: 0.064 local terms energy: -251.685756 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -71.019 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: 192 Temperature: 1.100000 Total energy: -761.615499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.615499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.615499 (E_RNA) where: Base-Base interactions energy: -531.886 where: short stacking energy: -216.993 Base-Backbone interact. energy: -1.404 local terms energy: -228.325972 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -56.889 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -738.055877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.055877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.055877 (E_RNA) where: Base-Base interactions energy: -508.377 where: short stacking energy: -218.219 Base-Backbone interact. energy: 1.532 local terms energy: -231.210434 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -726.423591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.423591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.423591 (E_RNA) where: Base-Base interactions energy: -510.352 where: short stacking energy: -211.417 Base-Backbone interact. energy: 5.127 local terms energy: -221.199385 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -64.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -694.832415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.832415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.832415 (E_RNA) where: Base-Base interactions energy: -497.924 where: short stacking energy: -200.805 Base-Backbone interact. energy: -0.366 local terms energy: -196.542666 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -58.167 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: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -677.750628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.750628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.750628 (E_RNA) where: Base-Base interactions energy: -475.219 where: short stacking energy: -194.246 Base-Backbone interact. energy: -0.446 local terms energy: -202.085761 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -50.141 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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -218.515464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.515464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.515464 (E_RNA) where: Base-Base interactions energy: -103.853 where: short stacking energy: -73.290 Base-Backbone interact. energy: -0.285 local terms energy: -114.377393 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: 6.566 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: 193 Temperature: 0.900000 Total energy: -898.898740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.898740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.898740 (E_RNA) where: Base-Base interactions energy: -625.297 where: short stacking energy: -249.483 Base-Backbone interact. energy: -0.031 local terms energy: -273.571265 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -917.623779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.623779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.623779 (E_RNA) where: Base-Base interactions energy: -632.518 where: short stacking energy: -279.297 Base-Backbone interact. energy: -0.042 local terms energy: -285.063968 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -89.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -885.012655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.012655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.012655 (E_RNA) where: Base-Base interactions energy: -617.262 where: short stacking energy: -268.163 Base-Backbone interact. energy: -0.009 local terms energy: -267.742248 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -84.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -836.290848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.290848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.290848 (E_RNA) where: Base-Base interactions energy: -593.425 where: short stacking energy: -253.284 Base-Backbone interact. energy: -0.400 local terms energy: -242.466011 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -70.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -774.585860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.585860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.585860 (E_RNA) where: Base-Base interactions energy: -524.117 where: short stacking energy: -228.026 Base-Backbone interact. energy: 2.131 local terms energy: -252.600305 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -65.443 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: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -719.227888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.227888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.227888 (E_RNA) where: Base-Base interactions energy: -498.451 where: short stacking energy: -204.659 Base-Backbone interact. energy: 0.773 local terms energy: -221.550472 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -720.352682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.352682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.352682 (E_RNA) where: Base-Base interactions energy: -500.181 where: short stacking energy: -208.464 Base-Backbone interact. energy: 0.361 local terms energy: -220.532546 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -698.138100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.138100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.138100 (E_RNA) where: Base-Base interactions energy: -485.978 where: short stacking energy: -196.829 Base-Backbone interact. energy: -0.527 local terms energy: -211.632737 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -51.427 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -657.997245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.997245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.997245 (E_RNA) where: Base-Base interactions energy: -449.313 where: short stacking energy: -196.377 Base-Backbone interact. energy: -0.656 local terms energy: -208.028501 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -54.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -190.721868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.721868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.721868 (E_RNA) where: Base-Base interactions energy: -71.295 where: short stacking energy: -68.195 Base-Backbone interact. energy: -0.456 local terms energy: -118.971131 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: 5.387 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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -912.937363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.937363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.937363 (E_RNA) where: Base-Base interactions energy: -632.612 where: short stacking energy: -286.359 Base-Backbone interact. energy: -0.003 local terms energy: -280.322398 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -88.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -912.522636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.522636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.522636 (E_RNA) where: Base-Base interactions energy: -631.069 where: short stacking energy: -276.311 Base-Backbone interact. energy: 0.723 local terms energy: -282.176343 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -83.658 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -865.107623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.107623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.107623 (E_RNA) where: Base-Base interactions energy: -598.027 where: short stacking energy: -263.151 Base-Backbone interact. energy: -0.506 local terms energy: -266.575422 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -82.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -831.428846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.428846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.428846 (E_RNA) where: Base-Base interactions energy: -598.312 where: short stacking energy: -233.867 Base-Backbone interact. energy: -1.364 local terms energy: -231.752872 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -65.170 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -772.858323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.858323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.858323 (E_RNA) where: Base-Base interactions energy: -545.882 where: short stacking energy: -234.539 Base-Backbone interact. energy: -0.944 local terms energy: -226.032278 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -719.535958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.535958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.535958 (E_RNA) where: Base-Base interactions energy: -500.429 where: short stacking energy: -202.064 Base-Backbone interact. energy: 0.005 local terms energy: -219.112226 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -56.572 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -716.033210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.033210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.033210 (E_RNA) where: Base-Base interactions energy: -497.688 where: short stacking energy: -192.850 Base-Backbone interact. energy: -0.347 local terms energy: -217.998998 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -698.609481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.609481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.609481 (E_RNA) where: Base-Base interactions energy: -487.713 where: short stacking energy: -204.666 Base-Backbone interact. energy: -0.821 local terms energy: -210.075270 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -49.255 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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -688.119905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.119905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.119905 (E_RNA) where: Base-Base interactions energy: -472.328 where: short stacking energy: -195.933 Base-Backbone interact. energy: 1.079 local terms energy: -216.871044 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -209.748186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.748186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.748186 (E_RNA) where: Base-Base interactions energy: -65.693 where: short stacking energy: -57.333 Base-Backbone interact. energy: 1.836 local terms energy: -145.890387 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: 8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -928.982607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.982607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.982607 (E_RNA) where: Base-Base interactions energy: -639.611 where: short stacking energy: -282.453 Base-Backbone interact. energy: -0.606 local terms energy: -288.766076 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -89.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -892.949522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.949522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.949522 (E_RNA) where: Base-Base interactions energy: -621.241 where: short stacking energy: -264.240 Base-Backbone interact. energy: -0.944 local terms energy: -270.764004 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -86.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -888.682670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.682670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.682670 (E_RNA) where: Base-Base interactions energy: -627.460 where: short stacking energy: -268.929 Base-Backbone interact. energy: 0.084 local terms energy: -261.305887 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -84.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -823.958606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.958606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.958606 (E_RNA) where: Base-Base interactions energy: -577.667 where: short stacking energy: -226.617 Base-Backbone interact. energy: 0.385 local terms energy: -246.676082 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -64.257 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -789.746709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.746709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.746709 (E_RNA) where: Base-Base interactions energy: -550.139 where: short stacking energy: -231.085 Base-Backbone interact. energy: 0.951 local terms energy: -240.558561 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -65.512 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: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -731.110768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.110768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.110768 (E_RNA) where: Base-Base interactions energy: -497.903 where: short stacking energy: -211.052 Base-Backbone interact. energy: -0.298 local terms energy: -232.909864 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -65.828 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -717.124100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.124100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.124100 (E_RNA) where: Base-Base interactions energy: -480.072 where: short stacking energy: -205.313 Base-Backbone interact. energy: 0.159 local terms energy: -237.210982 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -60.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -716.336712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.336712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.336712 (E_RNA) where: Base-Base interactions energy: -495.456 where: short stacking energy: -200.257 Base-Backbone interact. energy: 1.070 local terms energy: -221.950660 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -54.605 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: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -682.082247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.082247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.082247 (E_RNA) where: Base-Base interactions energy: -476.435 where: short stacking energy: -195.924 Base-Backbone interact. energy: -0.414 local terms energy: -205.232744 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -197.629326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.629326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.629326 (E_RNA) where: Base-Base interactions energy: -77.559 where: short stacking energy: -62.656 Base-Backbone interact. energy: 4.913 local terms energy: -124.983651 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: 12.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -916.306427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.306427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.306427 (E_RNA) where: Base-Base interactions energy: -632.137 where: short stacking energy: -276.351 Base-Backbone interact. energy: -0.639 local terms energy: -283.530784 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -84.203 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -905.982868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.982868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.982868 (E_RNA) where: Base-Base interactions energy: -634.088 where: short stacking energy: -271.132 Base-Backbone interact. energy: -0.241 local terms energy: -271.654119 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -85.037 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -868.073188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.073188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.073188 (E_RNA) where: Base-Base interactions energy: -610.251 where: short stacking energy: -249.231 Base-Backbone interact. energy: -0.240 local terms energy: -257.582130 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -866.861086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.861086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.861086 (E_RNA) where: Base-Base interactions energy: -616.542 where: short stacking energy: -252.441 Base-Backbone interact. energy: -0.291 local terms energy: -250.027469 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -79.701 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: 196 Temperature: 1.100000 Total energy: -762.793982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.793982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.793982 (E_RNA) where: Base-Base interactions energy: -529.316 where: short stacking energy: -235.366 Base-Backbone interact. energy: 1.913 local terms energy: -235.391331 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -68.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -738.313951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.313951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.313951 (E_RNA) where: Base-Base interactions energy: -512.175 where: short stacking energy: -215.574 Base-Backbone interact. energy: -0.167 local terms energy: -225.972627 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -59.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -720.254025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.254025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.254025 (E_RNA) where: Base-Base interactions energy: -499.489 where: short stacking energy: -209.435 Base-Backbone interact. energy: -0.017 local terms energy: -220.748099 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -61.847 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: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -731.392965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.392965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.392965 (E_RNA) where: Base-Base interactions energy: -505.728 where: short stacking energy: -222.056 Base-Backbone interact. energy: -0.956 local terms energy: -224.708308 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -693.163180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.163180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.163180 (E_RNA) where: Base-Base interactions energy: -476.745 where: short stacking energy: -198.248 Base-Backbone interact. energy: -0.397 local terms energy: -216.020452 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -211.751311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.751311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.751311 (E_RNA) where: Base-Base interactions energy: -77.744 where: short stacking energy: -57.992 Base-Backbone interact. energy: 4.643 local terms energy: -138.650762 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: 8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -937.638039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.638039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.638039 (E_RNA) where: Base-Base interactions energy: -650.229 where: short stacking energy: -279.400 Base-Backbone interact. energy: 0.070 local terms energy: -287.478832 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -90.590 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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -901.869786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.869786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.869786 (E_RNA) where: Base-Base interactions energy: -631.589 where: short stacking energy: -271.853 Base-Backbone interact. energy: -0.006 local terms energy: -270.274815 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -79.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -880.602981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.602981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.602981 (E_RNA) where: Base-Base interactions energy: -621.534 where: short stacking energy: -258.888 Base-Backbone interact. energy: -1.132 local terms energy: -257.936761 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -70.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -850.576974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.576974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.576974 (E_RNA) where: Base-Base interactions energy: -589.450 where: short stacking energy: -254.636 Base-Backbone interact. energy: -0.106 local terms energy: -261.021455 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -74.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -767.549247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.549247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.549247 (E_RNA) where: Base-Base interactions energy: -529.017 where: short stacking energy: -218.407 Base-Backbone interact. energy: -1.143 local terms energy: -237.389273 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -57.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -732.455658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.455658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.455658 (E_RNA) where: Base-Base interactions energy: -501.266 where: short stacking energy: -208.935 Base-Backbone interact. energy: -0.134 local terms energy: -231.055272 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -725.881481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.881481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.881481 (E_RNA) where: Base-Base interactions energy: -497.281 where: short stacking energy: -210.255 Base-Backbone interact. energy: -0.412 local terms energy: -228.188638 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -708.002519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.002519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.002519 (E_RNA) where: Base-Base interactions energy: -486.261 where: short stacking energy: -205.964 Base-Backbone interact. energy: -0.428 local terms energy: -221.313838 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -49.951 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -682.985138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.985138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.985138 (E_RNA) where: Base-Base interactions energy: -483.610 where: short stacking energy: -202.743 Base-Backbone interact. energy: -0.105 local terms energy: -199.270742 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -201.324130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.324130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.324130 (E_RNA) where: Base-Base interactions energy: -59.707 where: short stacking energy: -55.868 Base-Backbone interact. energy: 0.540 local terms energy: -142.156876 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -921.209150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.209150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.209150 (E_RNA) where: Base-Base interactions energy: -648.519 where: short stacking energy: -264.332 Base-Backbone interact. energy: 0.727 local terms energy: -273.417267 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -78.225 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: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -908.902120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.902120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.902120 (E_RNA) where: Base-Base interactions energy: -637.841 where: short stacking energy: -270.725 Base-Backbone interact. energy: -0.037 local terms energy: -271.024244 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -80.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -866.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.033328 (E_RNA) where: Base-Base interactions energy: -618.215 where: short stacking energy: -235.313 Base-Backbone interact. energy: -0.619 local terms energy: -247.199261 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -834.566609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.566609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.566609 (E_RNA) where: Base-Base interactions energy: -587.360 where: short stacking energy: -245.459 Base-Backbone interact. energy: -1.433 local terms energy: -245.773448 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -765.204607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.204607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.204607 (E_RNA) where: Base-Base interactions energy: -542.661 where: short stacking energy: -224.612 Base-Backbone interact. energy: 1.189 local terms energy: -223.732392 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -66.792 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: 198 Temperature: 1.150000 Total energy: -740.237772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.237772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.237772 (E_RNA) where: Base-Base interactions energy: -522.694 where: short stacking energy: -206.600 Base-Backbone interact. energy: -0.132 local terms energy: -217.411599 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -728.639035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.639035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.639035 (E_RNA) where: Base-Base interactions energy: -505.809 where: short stacking energy: -216.777 Base-Backbone interact. energy: -0.879 local terms energy: -221.951307 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -673.462659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.462659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.462659 (E_RNA) where: Base-Base interactions energy: -458.694 where: short stacking energy: -191.718 Base-Backbone interact. energy: -1.022 local terms energy: -213.746401 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -690.336070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.336070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.336070 (E_RNA) where: Base-Base interactions energy: -458.793 where: short stacking energy: -188.341 Base-Backbone interact. energy: 2.815 local terms energy: -234.357693 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -212.565690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.565690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.565690 (E_RNA) where: Base-Base interactions energy: -76.150 where: short stacking energy: -52.603 Base-Backbone interact. energy: 0.851 local terms energy: -137.266199 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -923.825702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.825702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.825702 (E_RNA) where: Base-Base interactions energy: -649.403 where: short stacking energy: -284.912 Base-Backbone interact. energy: 0.176 local terms energy: -274.598313 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -82.867 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -897.214886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.214886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.214886 (E_RNA) where: Base-Base interactions energy: -627.662 where: short stacking energy: -266.114 Base-Backbone interact. energy: -0.006 local terms energy: -269.546758 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -85.282 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -882.147278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.147278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.147278 (E_RNA) where: Base-Base interactions energy: -619.240 where: short stacking energy: -254.645 Base-Backbone interact. energy: -0.032 local terms energy: -262.875627 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -79.890 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -775.520709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.520709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.520709 (E_RNA) where: Base-Base interactions energy: -557.420 where: short stacking energy: -228.720 Base-Backbone interact. energy: -0.358 local terms energy: -217.742757 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -62.207 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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -821.914823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.914823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.914823 (E_RNA) where: Base-Base interactions energy: -577.913 where: short stacking energy: -228.801 Base-Backbone interact. energy: -0.428 local terms energy: -243.573887 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -76.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -752.260135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.260135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.260135 (E_RNA) where: Base-Base interactions energy: -515.510 where: short stacking energy: -221.280 Base-Backbone interact. energy: -0.187 local terms energy: -236.562803 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -721.316349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.316349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.316349 (E_RNA) where: Base-Base interactions energy: -503.752 where: short stacking energy: -212.262 Base-Backbone interact. energy: -0.301 local terms energy: -217.263531 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -710.705664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.705664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.705664 (E_RNA) where: Base-Base interactions energy: -507.550 where: short stacking energy: -210.233 Base-Backbone interact. energy: 1.409 local terms energy: -204.564445 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -58.630 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: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -664.843180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.843180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.843180 (E_RNA) where: Base-Base interactions energy: -449.854 where: short stacking energy: -191.530 Base-Backbone interact. energy: 0.547 local terms energy: -215.536440 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -55.972 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: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -202.573257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.573257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.573257 (E_RNA) where: Base-Base interactions energy: -55.921 where: short stacking energy: -53.532 Base-Backbone interact. energy: -0.492 local terms energy: -146.159619 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -1.831 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: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -918.965421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.965421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.965421 (E_RNA) where: Base-Base interactions energy: -639.977 where: short stacking energy: -270.476 Base-Backbone interact. energy: -0.776 local terms energy: -278.212806 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -84.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -899.146648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.146648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.146648 (E_RNA) where: Base-Base interactions energy: -638.606 where: short stacking energy: -264.329 Base-Backbone interact. energy: -0.023 local terms energy: -260.517949 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -78.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -904.782064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.782064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.782064 (E_RNA) where: Base-Base interactions energy: -633.813 where: short stacking energy: -270.603 Base-Backbone interact. energy: -0.516 local terms energy: -270.452600 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -81.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -769.834570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.834570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.834570 (E_RNA) where: Base-Base interactions energy: -527.989 where: short stacking energy: -230.209 Base-Backbone interact. energy: -0.809 local terms energy: -241.037134 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -841.253656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.253656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.253656 (E_RNA) where: Base-Base interactions energy: -596.800 where: short stacking energy: -245.566 Base-Backbone interact. energy: -0.047 local terms energy: -244.406127 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -72.646 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -768.246066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.246066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.246066 (E_RNA) where: Base-Base interactions energy: -530.812 where: short stacking energy: -228.919 Base-Backbone interact. energy: -0.051 local terms energy: -237.382976 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -733.444321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.444321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.444321 (E_RNA) where: Base-Base interactions energy: -509.222 where: short stacking energy: -220.593 Base-Backbone interact. energy: -0.294 local terms energy: -223.927720 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -61.750 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -709.760107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.760107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.760107 (E_RNA) where: Base-Base interactions energy: -498.025 where: short stacking energy: -207.190 Base-Backbone interact. energy: 0.579 local terms energy: -212.314158 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -648.370361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.370361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.370361 (E_RNA) where: Base-Base interactions energy: -447.775 where: short stacking energy: -186.430 Base-Backbone interact. energy: -0.841 local terms energy: -199.754558 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -49.521 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -207.830708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.830708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.830708 (E_RNA) where: Base-Base interactions energy: -68.628 where: short stacking energy: -44.364 Base-Backbone interact. energy: 1.430 local terms energy: -140.633058 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: 7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -926.114285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.114285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.114285 (E_RNA) where: Base-Base interactions energy: -647.073 where: short stacking energy: -281.363 Base-Backbone interact. energy: -0.315 local terms energy: -278.726089 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -85.810 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -906.580745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.580745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.580745 (E_RNA) where: Base-Base interactions energy: -630.545 where: short stacking energy: -279.509 Base-Backbone interact. energy: -0.038 local terms energy: -275.997065 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -84.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -880.202250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.202250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.202250 (E_RNA) where: Base-Base interactions energy: -638.496 where: short stacking energy: -249.255 Base-Backbone interact. energy: -0.291 local terms energy: -241.415483 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -70.745 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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -832.723007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.723007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.723007 (E_RNA) where: Base-Base interactions energy: -592.584 where: short stacking energy: -245.769 Base-Backbone interact. energy: -0.248 local terms energy: -239.890590 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -754.402576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.402576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.402576 (E_RNA) where: Base-Base interactions energy: -515.737 where: short stacking energy: -217.208 Base-Backbone interact. energy: -0.557 local terms energy: -238.108869 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -746.376607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.376607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.376607 (E_RNA) where: Base-Base interactions energy: -509.190 where: short stacking energy: -210.528 Base-Backbone interact. energy: -0.099 local terms energy: -237.087067 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -58.971 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -727.968335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.968335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.968335 (E_RNA) where: Base-Base interactions energy: -497.378 where: short stacking energy: -211.345 Base-Backbone interact. energy: -0.205 local terms energy: -230.385209 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -685.999227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.999227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.999227 (E_RNA) where: Base-Base interactions energy: -475.361 where: short stacking energy: -196.346 Base-Backbone interact. energy: 0.825 local terms energy: -211.463382 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -58.115 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: 201 Temperature: 1.300000 Total energy: -658.675851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.675851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.675851 (E_RNA) where: Base-Base interactions energy: -463.015 where: short stacking energy: -187.840 Base-Backbone interact. energy: 0.205 local terms energy: -195.865924 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -206.018320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.018320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.018320 (E_RNA) where: Base-Base interactions energy: -67.597 where: short stacking energy: -51.843 Base-Backbone interact. energy: -1.051 local terms energy: -137.370289 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: 2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -945.451028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.451028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.451028 (E_RNA) where: Base-Base interactions energy: -656.823 where: short stacking energy: -284.160 Base-Backbone interact. energy: 0.831 local terms energy: -289.459791 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -46.629 tors. eta vs tors. theta energy: -88.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -904.070014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.070014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.070014 (E_RNA) where: Base-Base interactions energy: -637.012 where: short stacking energy: -267.166 Base-Backbone interact. energy: 0.122 local terms energy: -267.179742 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -76.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -892.910300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.910300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.910300 (E_RNA) where: Base-Base interactions energy: -624.130 where: short stacking energy: -265.675 Base-Backbone interact. energy: -0.336 local terms energy: -268.444612 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -80.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -826.581320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.581320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.581320 (E_RNA) where: Base-Base interactions energy: -579.467 where: short stacking energy: -241.567 Base-Backbone interact. energy: 0.200 local terms energy: -247.314296 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -74.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -751.857392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.857392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.857392 (E_RNA) where: Base-Base interactions energy: -519.800 where: short stacking energy: -222.805 Base-Backbone interact. energy: 0.046 local terms energy: -232.103632 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -731.810863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.810863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.810863 (E_RNA) where: Base-Base interactions energy: -501.600 where: short stacking energy: -214.121 Base-Backbone interact. energy: -0.680 local terms energy: -229.530509 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -54.714 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: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -732.492862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.492862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.492862 (E_RNA) where: Base-Base interactions energy: -515.104 where: short stacking energy: -220.147 Base-Backbone interact. energy: -1.403 local terms energy: -215.985522 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -710.589100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.589100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.589100 (E_RNA) where: Base-Base interactions energy: -491.129 where: short stacking energy: -203.347 Base-Backbone interact. energy: -0.293 local terms energy: -219.167162 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -688.650534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.650534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.650534 (E_RNA) where: Base-Base interactions energy: -473.292 where: short stacking energy: -190.109 Base-Backbone interact. energy: -0.447 local terms energy: -214.911355 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -51.329 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -215.205491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.205491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.205491 (E_RNA) where: Base-Base interactions energy: -80.237 where: short stacking energy: -64.713 Base-Backbone interact. energy: -0.217 local terms energy: -134.751825 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: 9.317 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -929.591172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.591172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.591172 (E_RNA) where: Base-Base interactions energy: -654.414 where: short stacking energy: -281.507 Base-Backbone interact. energy: -0.033 local terms energy: -275.144189 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -918.513316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.513316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.513316 (E_RNA) where: Base-Base interactions energy: -646.991 where: short stacking energy: -279.026 Base-Backbone interact. energy: -0.330 local terms energy: -271.192439 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -85.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -873.883923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.883923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.883923 (E_RNA) where: Base-Base interactions energy: -603.729 where: short stacking energy: -252.048 Base-Backbone interact. energy: -0.046 local terms energy: -270.107942 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -80.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -803.894512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.894512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.894512 (E_RNA) where: Base-Base interactions energy: -554.033 where: short stacking energy: -217.792 Base-Backbone interact. energy: 1.113 local terms energy: -250.974489 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -63.238 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: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -746.672382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.672382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.672382 (E_RNA) where: Base-Base interactions energy: -528.435 where: short stacking energy: -222.374 Base-Backbone interact. energy: 0.702 local terms energy: -218.939244 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -718.521028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.521028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.521028 (E_RNA) where: Base-Base interactions energy: -507.156 where: short stacking energy: -212.770 Base-Backbone interact. energy: -0.208 local terms energy: -211.156752 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -53.492 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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -692.172246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.172246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.172246 (E_RNA) where: Base-Base interactions energy: -471.771 where: short stacking energy: -197.096 Base-Backbone interact. energy: -0.730 local terms energy: -219.671786 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -705.248664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.248664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.248664 (E_RNA) where: Base-Base interactions energy: -487.925 where: short stacking energy: -207.842 Base-Backbone interact. energy: -0.061 local terms energy: -217.262925 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -58.829 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: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -678.366562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.366562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.366562 (E_RNA) where: Base-Base interactions energy: -471.169 where: short stacking energy: -193.513 Base-Backbone interact. energy: 0.280 local terms energy: -207.477884 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -202.496160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.496160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.496160 (E_RNA) where: Base-Base interactions energy: -84.879 where: short stacking energy: -43.267 Base-Backbone interact. energy: 1.890 local terms energy: -119.507579 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: 10.432 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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -917.197623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.197623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.197623 (E_RNA) where: Base-Base interactions energy: -638.640 where: short stacking energy: -270.737 Base-Backbone interact. energy: -0.173 local terms energy: -278.384826 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -82.717 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: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -914.088963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.088963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.088963 (E_RNA) where: Base-Base interactions energy: -638.458 where: short stacking energy: -276.263 Base-Backbone interact. energy: -0.558 local terms energy: -275.072130 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -83.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -863.040349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.040349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.040349 (E_RNA) where: Base-Base interactions energy: -612.842 where: short stacking energy: -254.085 Base-Backbone interact. energy: -0.317 local terms energy: -249.881177 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -73.190 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -824.311732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.311732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.311732 (E_RNA) where: Base-Base interactions energy: -576.716 where: short stacking energy: -225.957 Base-Backbone interact. energy: 0.016 local terms energy: -247.611737 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -742.541751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.541751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.541751 (E_RNA) where: Base-Base interactions energy: -515.344 where: short stacking energy: -217.450 Base-Backbone interact. energy: -0.079 local terms energy: -227.118846 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -734.677174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.677174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.677174 (E_RNA) where: Base-Base interactions energy: -518.713 where: short stacking energy: -213.096 Base-Backbone interact. energy: -0.213 local terms energy: -215.751741 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -723.240234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.240234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.240234 (E_RNA) where: Base-Base interactions energy: -498.878 where: short stacking energy: -204.845 Base-Backbone interact. energy: 0.139 local terms energy: -224.501685 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -55.676 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -709.362812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.362812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.362812 (E_RNA) where: Base-Base interactions energy: -495.708 where: short stacking energy: -201.220 Base-Backbone interact. energy: 1.436 local terms energy: -215.090871 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -708.141363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.141363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.141363 (E_RNA) where: Base-Base interactions energy: -505.055 where: short stacking energy: -204.256 Base-Backbone interact. energy: 0.941 local terms energy: -204.027512 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -232.375329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.375329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.375329 (E_RNA) where: Base-Base interactions energy: -84.820 where: short stacking energy: -79.146 Base-Backbone interact. energy: 0.662 local terms energy: -148.217209 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -921.333697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.333697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.333697 (E_RNA) where: Base-Base interactions energy: -637.020 where: short stacking energy: -275.491 Base-Backbone interact. energy: -0.026 local terms energy: -284.287734 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -89.014 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -897.927899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.927899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.927899 (E_RNA) where: Base-Base interactions energy: -632.165 where: short stacking energy: -271.658 Base-Backbone interact. energy: -0.158 local terms energy: -265.604646 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -76.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -874.730651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.730651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.730651 (E_RNA) where: Base-Base interactions energy: -619.900 where: short stacking energy: -269.639 Base-Backbone interact. energy: -0.091 local terms energy: -254.740123 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -756.652668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.652668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.652668 (E_RNA) where: Base-Base interactions energy: -532.134 where: short stacking energy: -237.009 Base-Backbone interact. energy: -1.158 local terms energy: -223.359873 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -811.910302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.910302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.910302 (E_RNA) where: Base-Base interactions energy: -573.777 where: short stacking energy: -223.917 Base-Backbone interact. energy: 0.692 local terms energy: -238.825714 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -69.275 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -727.686655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.686655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.686655 (E_RNA) where: Base-Base interactions energy: -485.766 where: short stacking energy: -196.351 Base-Backbone interact. energy: -0.188 local terms energy: -241.733528 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -58.920 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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -709.239204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.239204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.239204 (E_RNA) where: Base-Base interactions energy: -493.063 where: short stacking energy: -218.644 Base-Backbone interact. energy: -0.490 local terms energy: -215.686189 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -63.590 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: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -717.348272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.348272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.348272 (E_RNA) where: Base-Base interactions energy: -502.849 where: short stacking energy: -214.295 Base-Backbone interact. energy: -0.458 local terms energy: -214.041578 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -713.983726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.983726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.983726 (E_RNA) where: Base-Base interactions energy: -498.111 where: short stacking energy: -215.725 Base-Backbone interact. energy: -0.324 local terms energy: -215.548462 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -188.687591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.687591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.687591 (E_RNA) where: Base-Base interactions energy: -62.536 where: short stacking energy: -54.362 Base-Backbone interact. energy: 1.954 local terms energy: -128.105557 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: 14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -923.402793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.402793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.402793 (E_RNA) where: Base-Base interactions energy: -640.237 where: short stacking energy: -286.647 Base-Backbone interact. energy: 2.087 local terms energy: -285.252596 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -90.887 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: 206 Temperature: 0.950000 Total energy: -897.424522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.424522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.424522 (E_RNA) where: Base-Base interactions energy: -623.998 where: short stacking energy: -262.330 Base-Backbone interact. energy: -0.213 local terms energy: -273.213178 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -80.858 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -875.529815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.529815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.529815 (E_RNA) where: Base-Base interactions energy: -630.027 where: short stacking energy: -262.210 Base-Backbone interact. energy: -0.625 local terms energy: -244.877988 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -72.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -760.590916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.590916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.590916 (E_RNA) where: Base-Base interactions energy: -514.264 where: short stacking energy: -220.104 Base-Backbone interact. energy: -0.783 local terms energy: -245.544596 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -811.289940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.289940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.289940 (E_RNA) where: Base-Base interactions energy: -577.807 where: short stacking energy: -218.986 Base-Backbone interact. energy: -0.591 local terms energy: -232.892246 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -732.141463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.141463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.141463 (E_RNA) where: Base-Base interactions energy: -510.578 where: short stacking energy: -195.618 Base-Backbone interact. energy: 1.567 local terms energy: -223.130826 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -729.616782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.616782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.616782 (E_RNA) where: Base-Base interactions energy: -498.109 where: short stacking energy: -209.704 Base-Backbone interact. energy: -1.497 local terms energy: -230.010096 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -60.339 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: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -695.415554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.415554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.415554 (E_RNA) where: Base-Base interactions energy: -479.542 where: short stacking energy: -197.252 Base-Backbone interact. energy: -0.368 local terms energy: -215.505137 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -689.509488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.509488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.509488 (E_RNA) where: Base-Base interactions energy: -484.252 where: short stacking energy: -203.354 Base-Backbone interact. energy: -0.080 local terms energy: -205.176851 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -213.176268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.176268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.176268 (E_RNA) where: Base-Base interactions energy: -70.497 where: short stacking energy: -63.597 Base-Backbone interact. energy: -0.551 local terms energy: -142.128698 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -921.554297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.554297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.554297 (E_RNA) where: Base-Base interactions energy: -652.046 where: short stacking energy: -288.067 Base-Backbone interact. energy: -0.156 local terms energy: -269.352993 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -87.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -906.509212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.509212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.509212 (E_RNA) where: Base-Base interactions energy: -639.399 where: short stacking energy: -279.242 Base-Backbone interact. energy: 0.224 local terms energy: -267.334694 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -84.452 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: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -890.649664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.649664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.649664 (E_RNA) where: Base-Base interactions energy: -627.797 where: short stacking energy: -272.270 Base-Backbone interact. energy: -0.294 local terms energy: -262.559130 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -80.654 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: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -844.151789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.151789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.151789 (E_RNA) where: Base-Base interactions energy: -591.441 where: short stacking energy: -236.286 Base-Backbone interact. energy: -0.474 local terms energy: -252.237008 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -763.840922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.840922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.840922 (E_RNA) where: Base-Base interactions energy: -531.084 where: short stacking energy: -238.780 Base-Backbone interact. energy: 0.157 local terms energy: -232.914354 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -73.481 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -758.346904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.346904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.346904 (E_RNA) where: Base-Base interactions energy: -526.411 where: short stacking energy: -237.534 Base-Backbone interact. energy: 0.700 local terms energy: -232.636498 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -734.955219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.955219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.955219 (E_RNA) where: Base-Base interactions energy: -501.546 where: short stacking energy: -209.694 Base-Backbone interact. energy: -0.740 local terms energy: -232.669325 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -57.754 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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -706.296837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.296837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.296837 (E_RNA) where: Base-Base interactions energy: -493.999 where: short stacking energy: -203.264 Base-Backbone interact. energy: -0.739 local terms energy: -211.558669 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -676.140068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.140068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.140068 (E_RNA) where: Base-Base interactions energy: -476.182 where: short stacking energy: -187.833 Base-Backbone interact. energy: 1.023 local terms energy: -200.980262 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -197.025827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.025827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.025827 (E_RNA) where: Base-Base interactions energy: -51.883 where: short stacking energy: -51.727 Base-Backbone interact. energy: -0.476 local terms energy: -144.666862 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -21.621 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: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -927.299104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.299104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.299104 (E_RNA) where: Base-Base interactions energy: -652.756 where: short stacking energy: -282.654 Base-Backbone interact. energy: -0.539 local terms energy: -274.004776 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -82.944 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: 208 Temperature: 0.950000 Total energy: -903.218338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.218338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.218338 (E_RNA) where: Base-Base interactions energy: -631.904 where: short stacking energy: -272.408 Base-Backbone interact. energy: 0.096 local terms energy: -271.410042 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -81.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -866.688189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.688189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.688189 (E_RNA) where: Base-Base interactions energy: -607.314 where: short stacking energy: -260.099 Base-Backbone interact. energy: -0.175 local terms energy: -259.199677 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -81.602 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: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -840.049320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.049320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.049320 (E_RNA) where: Base-Base interactions energy: -584.921 where: short stacking energy: -243.449 Base-Backbone interact. energy: -1.207 local terms energy: -253.921862 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -66.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -751.334138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.334138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.334138 (E_RNA) where: Base-Base interactions energy: -521.258 where: short stacking energy: -231.122 Base-Backbone interact. energy: -0.122 local terms energy: -229.954077 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -67.131 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: 208 Temperature: 1.150000 Total energy: -745.749483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.749483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.749483 (E_RNA) where: Base-Base interactions energy: -515.022 where: short stacking energy: -213.840 Base-Backbone interact. energy: -0.901 local terms energy: -229.827071 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -62.918 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: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -704.201331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.201331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.201331 (E_RNA) where: Base-Base interactions energy: -494.920 where: short stacking energy: -211.144 Base-Backbone interact. energy: 0.523 local terms energy: -209.804486 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -677.939439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.939439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.939439 (E_RNA) where: Base-Base interactions energy: -475.511 where: short stacking energy: -196.464 Base-Backbone interact. energy: -0.323 local terms energy: -202.105632 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -54.825 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: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -675.958637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.958637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.958637 (E_RNA) where: Base-Base interactions energy: -470.493 where: short stacking energy: -186.745 Base-Backbone interact. energy: 3.494 local terms energy: -208.959857 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -49.527 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -248.311798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.311798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.311798 (E_RNA) where: Base-Base interactions energy: -119.129 where: short stacking energy: -63.618 Base-Backbone interact. energy: -0.122 local terms energy: -129.060253 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -912.563897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.563897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.563897 (E_RNA) where: Base-Base interactions energy: -648.221 where: short stacking energy: -269.362 Base-Backbone interact. energy: -0.227 local terms energy: -264.116369 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -77.069 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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -869.835927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.835927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.835927 (E_RNA) where: Base-Base interactions energy: -604.365 where: short stacking energy: -258.481 Base-Backbone interact. energy: -0.263 local terms energy: -265.207696 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -80.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -881.187594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.187594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.187594 (E_RNA) where: Base-Base interactions energy: -618.279 where: short stacking energy: -260.492 Base-Backbone interact. energy: -0.009 local terms energy: -262.899570 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -74.440 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -827.974821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.974821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.974821 (E_RNA) where: Base-Base interactions energy: -579.069 where: short stacking energy: -231.174 Base-Backbone interact. energy: 1.724 local terms energy: -250.629955 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -752.144089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.144089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.144089 (E_RNA) where: Base-Base interactions energy: -516.221 where: short stacking energy: -224.507 Base-Backbone interact. energy: -0.233 local terms energy: -235.690326 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -65.413 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -747.689532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.689532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.689532 (E_RNA) where: Base-Base interactions energy: -523.849 where: short stacking energy: -218.057 Base-Backbone interact. energy: -0.218 local terms energy: -223.622679 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -723.192507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.192507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.192507 (E_RNA) where: Base-Base interactions energy: -505.816 where: short stacking energy: -208.764 Base-Backbone interact. energy: -1.560 local terms energy: -215.817087 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -701.155471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.155471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.155471 (E_RNA) where: Base-Base interactions energy: -485.085 where: short stacking energy: -197.832 Base-Backbone interact. energy: -0.472 local terms energy: -215.598609 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -60.641 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -654.537118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.537118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.537118 (E_RNA) where: Base-Base interactions energy: -451.873 where: short stacking energy: -182.413 Base-Backbone interact. energy: 0.005 local terms energy: -202.669683 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -47.273 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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -289.299365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.299365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.299365 (E_RNA) where: Base-Base interactions energy: -137.083 where: short stacking energy: -71.807 Base-Backbone interact. energy: -0.711 local terms energy: -151.505398 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -935.198327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.198327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.198327 (E_RNA) where: Base-Base interactions energy: -638.288 where: short stacking energy: -279.170 Base-Backbone interact. energy: -0.018 local terms energy: -296.892475 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -85.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -881.368420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.368420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.368420 (E_RNA) where: Base-Base interactions energy: -616.671 where: short stacking energy: -262.240 Base-Backbone interact. energy: -0.196 local terms energy: -264.501805 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -79.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -864.382528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.382528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.382528 (E_RNA) where: Base-Base interactions energy: -600.619 where: short stacking energy: -252.672 Base-Backbone interact. energy: -0.059 local terms energy: -263.704786 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -72.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -889.602784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.602784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.602784 (E_RNA) where: Base-Base interactions energy: -632.030 where: short stacking energy: -279.334 Base-Backbone interact. energy: -0.270 local terms energy: -257.302980 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -83.252 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: 210 Temperature: 1.100000 Total energy: -744.594746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.594746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.594746 (E_RNA) where: Base-Base interactions energy: -500.089 where: short stacking energy: -219.727 Base-Backbone interact. energy: -0.179 local terms energy: -244.326592 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -65.369 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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -734.474960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.474960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.474960 (E_RNA) where: Base-Base interactions energy: -499.352 where: short stacking energy: -205.881 Base-Backbone interact. energy: -0.908 local terms energy: -234.214899 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -720.108654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.108654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.108654 (E_RNA) where: Base-Base interactions energy: -497.513 where: short stacking energy: -207.405 Base-Backbone interact. energy: 1.137 local terms energy: -223.732762 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -63.815 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -721.342814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.342814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.342814 (E_RNA) where: Base-Base interactions energy: -506.532 where: short stacking energy: -207.019 Base-Backbone interact. energy: -0.846 local terms energy: -213.964455 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -62.801 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -681.880911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.880911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.880911 (E_RNA) where: Base-Base interactions energy: -480.123 where: short stacking energy: -199.236 Base-Backbone interact. energy: -0.156 local terms energy: -201.601332 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -262.576130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.576130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.576130 (E_RNA) where: Base-Base interactions energy: -120.552 where: short stacking energy: -67.682 Base-Backbone interact. energy: -1.003 local terms energy: -141.021099 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -918.723397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.723397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.723397 (E_RNA) where: Base-Base interactions energy: -634.983 where: short stacking energy: -264.984 Base-Backbone interact. energy: -0.606 local terms energy: -283.133723 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -86.889 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -896.416950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.416950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.416950 (E_RNA) where: Base-Base interactions energy: -629.309 where: short stacking energy: -274.874 Base-Backbone interact. energy: -0.242 local terms energy: -266.866530 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -81.558 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: 211 Temperature: 1.000000 Total energy: -857.770789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.770789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.770789 (E_RNA) where: Base-Base interactions energy: -605.583 where: short stacking energy: -251.568 Base-Backbone interact. energy: -0.105 local terms energy: -252.082370 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -857.239842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.239842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.239842 (E_RNA) where: Base-Base interactions energy: -607.705 where: short stacking energy: -263.971 Base-Backbone interact. energy: 0.393 local terms energy: -249.927453 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -73.845 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: 211 Temperature: 1.100000 Total energy: -766.986556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.986556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.986556 (E_RNA) where: Base-Base interactions energy: -541.640 where: short stacking energy: -232.911 Base-Backbone interact. energy: -0.719 local terms energy: -224.627516 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -727.811431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.811431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.811431 (E_RNA) where: Base-Base interactions energy: -514.760 where: short stacking energy: -216.788 Base-Backbone interact. energy: -0.346 local terms energy: -212.705963 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -718.527876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.527876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.527876 (E_RNA) where: Base-Base interactions energy: -503.527 where: short stacking energy: -203.817 Base-Backbone interact. energy: 2.572 local terms energy: -217.573125 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -53.903 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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -705.880967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.880967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.880967 (E_RNA) where: Base-Base interactions energy: -496.997 where: short stacking energy: -202.237 Base-Backbone interact. energy: -1.070 local terms energy: -207.813746 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -678.604270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.604270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.604270 (E_RNA) where: Base-Base interactions energy: -479.484 where: short stacking energy: -189.888 Base-Backbone interact. energy: -0.480 local terms energy: -198.640800 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -221.881828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.881828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.881828 (E_RNA) where: Base-Base interactions energy: -72.106 where: short stacking energy: -64.555 Base-Backbone interact. energy: 2.352 local terms energy: -152.126970 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -0.554 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -929.549710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.549710 (E_RNA) where: Base-Base interactions energy: -643.628 where: short stacking energy: -285.620 Base-Backbone interact. energy: 0.133 local terms energy: -286.055345 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -87.173 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -900.388689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.388689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.388689 (E_RNA) where: Base-Base interactions energy: -645.553 where: short stacking energy: -258.350 Base-Backbone interact. energy: -0.476 local terms energy: -254.359405 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -76.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -865.682990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.682990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.682990 (E_RNA) where: Base-Base interactions energy: -606.879 where: short stacking energy: -258.640 Base-Backbone interact. energy: -0.011 local terms energy: -258.793214 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -80.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -856.829935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.829935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.829935 (E_RNA) where: Base-Base interactions energy: -603.147 where: short stacking energy: -259.307 Base-Backbone interact. energy: -0.043 local terms energy: -253.640561 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -79.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -742.883610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.883610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.883610 (E_RNA) where: Base-Base interactions energy: -519.773 where: short stacking energy: -211.203 Base-Backbone interact. energy: -1.037 local terms energy: -222.073783 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -60.378 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: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -755.172169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.172169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.172169 (E_RNA) where: Base-Base interactions energy: -508.266 where: short stacking energy: -221.371 Base-Backbone interact. energy: -0.034 local terms energy: -246.871345 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -73.432 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -708.156480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.156480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.156480 (E_RNA) where: Base-Base interactions energy: -486.868 where: short stacking energy: -200.452 Base-Backbone interact. energy: 0.246 local terms energy: -221.534148 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -61.545 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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -673.080253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.080253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.080253 (E_RNA) where: Base-Base interactions energy: -464.553 where: short stacking energy: -182.005 Base-Backbone interact. energy: -1.070 local terms energy: -207.457585 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -678.026248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.026248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.026248 (E_RNA) where: Base-Base interactions energy: -485.046 where: short stacking energy: -208.921 Base-Backbone interact. energy: -0.308 local terms energy: -192.671737 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -54.328 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -224.668966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.668966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.668966 (E_RNA) where: Base-Base interactions energy: -104.518 where: short stacking energy: -70.200 Base-Backbone interact. energy: 0.162 local terms energy: -120.313566 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: 6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -904.674282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.674282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.674282 (E_RNA) where: Base-Base interactions energy: -619.090 where: short stacking energy: -261.689 Base-Backbone interact. energy: 1.018 local terms energy: -286.601744 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -82.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -905.703904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.703904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.703904 (E_RNA) where: Base-Base interactions energy: -621.861 where: short stacking energy: -260.013 Base-Backbone interact. energy: -0.066 local terms energy: -283.777838 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -83.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -859.151587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.151587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.151587 (E_RNA) where: Base-Base interactions energy: -612.098 where: short stacking energy: -248.088 Base-Backbone interact. energy: -0.426 local terms energy: -246.627854 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -70.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -863.371472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.371472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.371472 (E_RNA) where: Base-Base interactions energy: -604.807 where: short stacking energy: -275.969 Base-Backbone interact. energy: -0.221 local terms energy: -258.342795 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -82.724 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -771.895440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.895440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.895440 (E_RNA) where: Base-Base interactions energy: -540.324 where: short stacking energy: -218.622 Base-Backbone interact. energy: -0.774 local terms energy: -230.797165 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -722.384454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.384454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.384454 (E_RNA) where: Base-Base interactions energy: -507.795 where: short stacking energy: -224.918 Base-Backbone interact. energy: 1.076 local terms energy: -215.665395 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -61.200 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -735.498137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.498137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.498137 (E_RNA) where: Base-Base interactions energy: -510.241 where: short stacking energy: -219.425 Base-Backbone interact. energy: -0.121 local terms energy: -225.136303 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -54.899 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: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -691.236017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.236017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.236017 (E_RNA) where: Base-Base interactions energy: -484.858 where: short stacking energy: -199.524 Base-Backbone interact. energy: -0.998 local terms energy: -205.379900 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -59.790 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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -672.642137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.642137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.642137 (E_RNA) where: Base-Base interactions energy: -471.782 where: short stacking energy: -186.040 Base-Backbone interact. energy: -0.382 local terms energy: -200.478367 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -51.404 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -194.065964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.065964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.065964 (E_RNA) where: Base-Base interactions energy: -63.941 where: short stacking energy: -58.719 Base-Backbone interact. energy: 0.063 local terms energy: -130.187867 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -920.528708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.528708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.528708 (E_RNA) where: Base-Base interactions energy: -640.096 where: short stacking energy: -277.978 Base-Backbone interact. energy: -0.695 local terms energy: -279.737790 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -83.046 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: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -894.747085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.747085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.747085 (E_RNA) where: Base-Base interactions energy: -614.612 where: short stacking energy: -263.268 Base-Backbone interact. energy: -0.068 local terms energy: -280.066718 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -83.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -873.562775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.562775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.562775 (E_RNA) where: Base-Base interactions energy: -605.330 where: short stacking energy: -256.291 Base-Backbone interact. energy: -0.813 local terms energy: -267.419879 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -76.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -859.391977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.391977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.391977 (E_RNA) where: Base-Base interactions energy: -603.961 where: short stacking energy: -262.005 Base-Backbone interact. energy: -0.048 local terms energy: -255.382572 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -80.474 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: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -727.342702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.342702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.342702 (E_RNA) where: Base-Base interactions energy: -519.090 where: short stacking energy: -218.470 Base-Backbone interact. energy: -0.858 local terms energy: -207.394732 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -739.698474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.698474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.698474 (E_RNA) where: Base-Base interactions energy: -508.286 where: short stacking energy: -215.876 Base-Backbone interact. energy: -0.415 local terms energy: -230.997471 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -742.176629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.176629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.176629 (E_RNA) where: Base-Base interactions energy: -508.936 where: short stacking energy: -212.659 Base-Backbone interact. energy: -1.040 local terms energy: -232.200693 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -697.476065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.476065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.476065 (E_RNA) where: Base-Base interactions energy: -487.369 where: short stacking energy: -193.225 Base-Backbone interact. energy: 0.362 local terms energy: -210.468787 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -694.370633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.370633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.370633 (E_RNA) where: Base-Base interactions energy: -484.872 where: short stacking energy: -199.279 Base-Backbone interact. energy: -0.671 local terms energy: -208.828238 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -211.481450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.481450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.481450 (E_RNA) where: Base-Base interactions energy: -73.948 where: short stacking energy: -66.520 Base-Backbone interact. energy: -0.344 local terms energy: -137.189869 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: 0.790 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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -923.133520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.133520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.133520 (E_RNA) where: Base-Base interactions energy: -642.286 where: short stacking energy: -272.045 Base-Backbone interact. energy: -0.012 local terms energy: -280.835898 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -81.954 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -896.115653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.115653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.115653 (E_RNA) where: Base-Base interactions energy: -626.160 where: short stacking energy: -262.950 Base-Backbone interact. energy: -0.274 local terms energy: -269.681033 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -77.735 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -871.273740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.273740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.273740 (E_RNA) where: Base-Base interactions energy: -618.005 where: short stacking energy: -256.752 Base-Backbone interact. energy: -0.511 local terms energy: -252.757459 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -857.212950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.212950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.212950 (E_RNA) where: Base-Base interactions energy: -597.959 where: short stacking energy: -251.209 Base-Backbone interact. energy: -0.309 local terms energy: -258.945157 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -725.969750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.969750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.969750 (E_RNA) where: Base-Base interactions energy: -501.672 where: short stacking energy: -207.591 Base-Backbone interact. energy: -0.632 local terms energy: -223.665080 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -734.984908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.984908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.984908 (E_RNA) where: Base-Base interactions energy: -513.487 where: short stacking energy: -212.757 Base-Backbone interact. energy: -0.211 local terms energy: -221.287333 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -63.643 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: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -710.754103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.754103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.754103 (E_RNA) where: Base-Base interactions energy: -502.539 where: short stacking energy: -206.089 Base-Backbone interact. energy: -0.453 local terms energy: -207.762736 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -700.712088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.712088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.712088 (E_RNA) where: Base-Base interactions energy: -490.518 where: short stacking energy: -199.399 Base-Backbone interact. energy: 0.894 local terms energy: -211.087611 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -686.631767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.631767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.631767 (E_RNA) where: Base-Base interactions energy: -489.771 where: short stacking energy: -203.872 Base-Backbone interact. energy: -1.352 local terms energy: -195.508590 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -220.968791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.968791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.968791 (E_RNA) where: Base-Base interactions energy: -63.640 where: short stacking energy: -58.139 Base-Backbone interact. energy: -0.680 local terms energy: -156.648247 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -2.236 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: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -912.886180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.886180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.886180 (E_RNA) where: Base-Base interactions energy: -639.796 where: short stacking energy: -282.281 Base-Backbone interact. energy: 0.829 local terms energy: -273.919755 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -82.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -915.343796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.343796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.343796 (E_RNA) where: Base-Base interactions energy: -636.346 where: short stacking energy: -268.481 Base-Backbone interact. energy: -1.282 local terms energy: -277.715137 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -82.670 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -873.748521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.748521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.748521 (E_RNA) where: Base-Base interactions energy: -601.550 where: short stacking energy: -252.729 Base-Backbone interact. energy: -0.227 local terms energy: -271.972409 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -82.216 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -851.996933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.996933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.996933 (E_RNA) where: Base-Base interactions energy: -610.739 where: short stacking energy: -262.386 Base-Backbone interact. energy: -0.011 local terms energy: -241.246613 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -792.454106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.454106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.454106 (E_RNA) where: Base-Base interactions energy: -560.136 where: short stacking energy: -248.317 Base-Backbone interact. energy: -1.054 local terms energy: -231.264011 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -723.417553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.417553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.417553 (E_RNA) where: Base-Base interactions energy: -491.243 where: short stacking energy: -196.641 Base-Backbone interact. energy: -1.118 local terms energy: -231.055832 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -53.881 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -713.916275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.916275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.916275 (E_RNA) where: Base-Base interactions energy: -491.613 where: short stacking energy: -208.012 Base-Backbone interact. energy: -0.420 local terms energy: -221.883464 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -701.899193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.899193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.899193 (E_RNA) where: Base-Base interactions energy: -483.944 where: short stacking energy: -203.906 Base-Backbone interact. energy: -0.450 local terms energy: -217.505127 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -681.981119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.981119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.981119 (E_RNA) where: Base-Base interactions energy: -473.024 where: short stacking energy: -197.035 Base-Backbone interact. energy: -0.421 local terms energy: -208.536189 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -197.939862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.939862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.939862 (E_RNA) where: Base-Base interactions energy: -94.421 where: short stacking energy: -65.933 Base-Backbone interact. energy: 2.551 local terms energy: -106.069541 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: 6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -911.287822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.287822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.287822 (E_RNA) where: Base-Base interactions energy: -639.807 where: short stacking energy: -277.344 Base-Backbone interact. energy: 0.001 local terms energy: -271.481911 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -86.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -903.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.924593 (E_RNA) where: Base-Base interactions energy: -638.141 where: short stacking energy: -272.866 Base-Backbone interact. energy: -0.256 local terms energy: -265.526850 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -80.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -872.637296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.637296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.637296 (E_RNA) where: Base-Base interactions energy: -606.215 where: short stacking energy: -261.585 Base-Backbone interact. energy: -0.181 local terms energy: -266.241549 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -843.393266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.393266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.393266 (E_RNA) where: Base-Base interactions energy: -584.428 where: short stacking energy: -239.572 Base-Backbone interact. energy: -0.895 local terms energy: -258.070878 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -72.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -780.373324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.373324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.373324 (E_RNA) where: Base-Base interactions energy: -544.844 where: short stacking energy: -242.884 Base-Backbone interact. energy: -0.445 local terms energy: -235.084546 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -75.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -741.040521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.040521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.040521 (E_RNA) where: Base-Base interactions energy: -515.953 where: short stacking energy: -215.047 Base-Backbone interact. energy: -0.288 local terms energy: -224.799347 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -689.281126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.281126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.281126 (E_RNA) where: Base-Base interactions energy: -459.816 where: short stacking energy: -200.905 Base-Backbone interact. energy: 0.577 local terms energy: -230.042120 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -700.906905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.906905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.906905 (E_RNA) where: Base-Base interactions energy: -494.824 where: short stacking energy: -204.258 Base-Backbone interact. energy: -0.765 local terms energy: -205.318431 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -675.807118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.807118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.807118 (E_RNA) where: Base-Base interactions energy: -489.033 where: short stacking energy: -197.232 Base-Backbone interact. energy: -0.916 local terms energy: -185.857623 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -225.305903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.305903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.305903 (E_RNA) where: Base-Base interactions energy: -89.252 where: short stacking energy: -71.745 Base-Backbone interact. energy: 0.964 local terms energy: -137.018109 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: 3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -915.130619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.130619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.130619 (E_RNA) where: Base-Base interactions energy: -649.189 where: short stacking energy: -277.883 Base-Backbone interact. energy: -0.368 local terms energy: -265.573466 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -80.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -876.338019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.338019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.338019 (E_RNA) where: Base-Base interactions energy: -608.975 where: short stacking energy: -261.681 Base-Backbone interact. energy: 0.077 local terms energy: -267.440288 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -80.720 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: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -870.835299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.835299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.835299 (E_RNA) where: Base-Base interactions energy: -608.364 where: short stacking energy: -260.155 Base-Backbone interact. energy: -0.050 local terms energy: -262.421368 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -76.252 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -851.997010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.997010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.997010 (E_RNA) where: Base-Base interactions energy: -591.441 where: short stacking energy: -246.456 Base-Backbone interact. energy: -0.152 local terms energy: -260.404092 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -73.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -741.931002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.931002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.931002 (E_RNA) where: Base-Base interactions energy: -508.666 where: short stacking energy: -205.353 Base-Backbone interact. energy: -0.860 local terms energy: -232.405659 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -57.344 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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -750.938634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.938634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.938634 (E_RNA) where: Base-Base interactions energy: -513.320 where: short stacking energy: -220.798 Base-Backbone interact. energy: 0.510 local terms energy: -238.127806 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -68.588 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -707.603740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.603740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.603740 (E_RNA) where: Base-Base interactions energy: -493.316 where: short stacking energy: -199.440 Base-Backbone interact. energy: -0.646 local terms energy: -213.641701 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -677.448919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.448919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.448919 (E_RNA) where: Base-Base interactions energy: -476.580 where: short stacking energy: -198.647 Base-Backbone interact. energy: -0.538 local terms energy: -200.330274 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -53.404 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: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -658.933736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.933736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.933736 (E_RNA) where: Base-Base interactions energy: -462.110 where: short stacking energy: -193.228 Base-Backbone interact. energy: -0.129 local terms energy: -196.694299 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -43.266 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -205.253334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.253334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.253334 (E_RNA) where: Base-Base interactions energy: -69.660 where: short stacking energy: -57.989 Base-Backbone interact. energy: -0.444 local terms energy: -135.148862 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -906.879792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.879792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.879792 (E_RNA) where: Base-Base interactions energy: -634.067 where: short stacking energy: -280.394 Base-Backbone interact. energy: -0.010 local terms energy: -272.802699 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -81.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -904.425392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.425392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.425392 (E_RNA) where: Base-Base interactions energy: -619.715 where: short stacking energy: -269.778 Base-Backbone interact. energy: -0.248 local terms energy: -284.462757 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -83.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -861.287435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.287435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.287435 (E_RNA) where: Base-Base interactions energy: -607.678 where: short stacking energy: -256.954 Base-Backbone interact. energy: 1.060 local terms energy: -254.669377 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -848.225759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.225759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.225759 (E_RNA) where: Base-Base interactions energy: -597.445 where: short stacking energy: -250.055 Base-Backbone interact. energy: -0.041 local terms energy: -250.740099 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -75.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -766.371343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.371343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.371343 (E_RNA) where: Base-Base interactions energy: -520.694 where: short stacking energy: -235.901 Base-Backbone interact. energy: -0.550 local terms energy: -245.127792 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -64.489 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: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -745.493793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.493793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.493793 (E_RNA) where: Base-Base interactions energy: -510.046 where: short stacking energy: -222.526 Base-Backbone interact. energy: -0.701 local terms energy: -234.746738 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -719.201070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.201070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.201070 (E_RNA) where: Base-Base interactions energy: -504.865 where: short stacking energy: -210.600 Base-Backbone interact. energy: 8.900 local terms energy: -223.236277 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -57.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -687.140128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.140128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.140128 (E_RNA) where: Base-Base interactions energy: -472.140 where: short stacking energy: -211.695 Base-Backbone interact. energy: 0.573 local terms energy: -215.572335 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -59.103 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: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -688.850173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.850173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.850173 (E_RNA) where: Base-Base interactions energy: -490.362 where: short stacking energy: -198.174 Base-Backbone interact. energy: -0.133 local terms energy: -198.354810 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -53.535 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: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -217.464694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.464694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.464694 (E_RNA) where: Base-Base interactions energy: -102.725 where: short stacking energy: -85.376 Base-Backbone interact. energy: -0.887 local terms energy: -113.852534 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: 2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -910.307142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.307142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.307142 (E_RNA) where: Base-Base interactions energy: -626.471 where: short stacking energy: -264.047 Base-Backbone interact. energy: 1.912 local terms energy: -285.748682 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -86.925 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -901.537572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.537572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.537572 (E_RNA) where: Base-Base interactions energy: -630.080 where: short stacking energy: -269.369 Base-Backbone interact. energy: 0.907 local terms energy: -272.364666 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -85.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -855.867163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.867163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.867163 (E_RNA) where: Base-Base interactions energy: -601.436 where: short stacking energy: -255.511 Base-Backbone interact. energy: -0.881 local terms energy: -253.550286 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -75.734 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: 220 Temperature: 1.050000 Total energy: -851.942810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.942810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.942810 (E_RNA) where: Base-Base interactions energy: -603.779 where: short stacking energy: -246.279 Base-Backbone interact. energy: 0.079 local terms energy: -248.243373 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -74.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -762.931650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.931650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.931650 (E_RNA) where: Base-Base interactions energy: -524.852 where: short stacking energy: -205.347 Base-Backbone interact. energy: -0.078 local terms energy: -238.002132 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -59.971 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: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -746.259610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.259610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.259610 (E_RNA) where: Base-Base interactions energy: -515.752 where: short stacking energy: -214.236 Base-Backbone interact. energy: -1.020 local terms energy: -229.487984 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -59.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -711.512362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.512362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.512362 (E_RNA) where: Base-Base interactions energy: -493.087 where: short stacking energy: -218.257 Base-Backbone interact. energy: -0.677 local terms energy: -217.748453 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -60.995 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -703.049054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.049054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.049054 (E_RNA) where: Base-Base interactions energy: -488.530 where: short stacking energy: -197.296 Base-Backbone interact. energy: -0.248 local terms energy: -214.271845 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -699.922353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.922353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.922353 (E_RNA) where: Base-Base interactions energy: -483.316 where: short stacking energy: -198.494 Base-Backbone interact. energy: -0.016 local terms energy: -216.590377 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -60.282 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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -208.721886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.721886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.721886 (E_RNA) where: Base-Base interactions energy: -70.890 where: short stacking energy: -58.787 Base-Backbone interact. energy: -0.805 local terms energy: -137.026355 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: 5.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -919.895561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.895561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.895561 (E_RNA) where: Base-Base interactions energy: -643.939 where: short stacking energy: -274.352 Base-Backbone interact. energy: -0.078 local terms energy: -275.878275 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -86.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -875.805937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.805937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.805937 (E_RNA) where: Base-Base interactions energy: -605.138 where: short stacking energy: -257.458 Base-Backbone interact. energy: -0.150 local terms energy: -270.518260 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -76.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -868.705527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.705527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.705527 (E_RNA) where: Base-Base interactions energy: -629.800 where: short stacking energy: -260.163 Base-Backbone interact. energy: -0.019 local terms energy: -238.886455 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -868.746604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.746604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.746604 (E_RNA) where: Base-Base interactions energy: -605.247 where: short stacking energy: -255.971 Base-Backbone interact. energy: -0.218 local terms energy: -263.282136 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -79.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -750.739907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.739907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.739907 (E_RNA) where: Base-Base interactions energy: -526.238 where: short stacking energy: -235.730 Base-Backbone interact. energy: -0.707 local terms energy: -223.794799 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -709.341370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.341370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.341370 (E_RNA) where: Base-Base interactions energy: -484.207 where: short stacking energy: -204.663 Base-Backbone interact. energy: -0.220 local terms energy: -224.914426 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -56.605 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: 221 Temperature: 1.200000 Total energy: -723.257142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.257142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.257142 (E_RNA) where: Base-Base interactions energy: -502.293 where: short stacking energy: -204.388 Base-Backbone interact. energy: -0.254 local terms energy: -220.709717 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -62.458 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -708.774822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.774822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.774822 (E_RNA) where: Base-Base interactions energy: -506.227 where: short stacking energy: -216.181 Base-Backbone interact. energy: -0.703 local terms energy: -201.845005 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -54.179 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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -678.854328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.854328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.854328 (E_RNA) where: Base-Base interactions energy: -486.967 where: short stacking energy: -197.548 Base-Backbone interact. energy: -1.180 local terms energy: -190.707803 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -205.404297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.404297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.404297 (E_RNA) where: Base-Base interactions energy: -75.471 where: short stacking energy: -64.129 Base-Backbone interact. energy: -1.173 local terms energy: -128.760896 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: 12.624 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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -916.774007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.774007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.774007 (E_RNA) where: Base-Base interactions energy: -638.450 where: short stacking energy: -269.572 Base-Backbone interact. energy: -0.306 local terms energy: -278.017823 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -84.238 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -873.160445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.160445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.160445 (E_RNA) where: Base-Base interactions energy: -611.580 where: short stacking energy: -260.068 Base-Backbone interact. energy: -0.333 local terms energy: -261.247521 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -872.006765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.006765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.006765 (E_RNA) where: Base-Base interactions energy: -614.665 where: short stacking energy: -249.698 Base-Backbone interact. energy: -0.398 local terms energy: -256.943620 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -72.420 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -855.197923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.197923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.197923 (E_RNA) where: Base-Base interactions energy: -605.348 where: short stacking energy: -258.865 Base-Backbone interact. energy: -0.796 local terms energy: -249.053915 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -81.512 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: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -743.878810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.878810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.878810 (E_RNA) where: Base-Base interactions energy: -514.191 where: short stacking energy: -219.610 Base-Backbone interact. energy: 0.861 local terms energy: -230.549158 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -60.355 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: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -725.990648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.990648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.990648 (E_RNA) where: Base-Base interactions energy: -490.209 where: short stacking energy: -194.293 Base-Backbone interact. energy: -0.590 local terms energy: -235.190972 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -53.570 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: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -717.701217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.701217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.701217 (E_RNA) where: Base-Base interactions energy: -502.253 where: short stacking energy: -212.393 Base-Backbone interact. energy: 1.668 local terms energy: -217.117012 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -716.950221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.950221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.950221 (E_RNA) where: Base-Base interactions energy: -520.014 where: short stacking energy: -214.505 Base-Backbone interact. energy: -0.803 local terms energy: -196.132712 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -688.822609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.822609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.822609 (E_RNA) where: Base-Base interactions energy: -471.920 where: short stacking energy: -190.385 Base-Backbone interact. energy: -1.494 local terms energy: -215.408792 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -55.101 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -203.746236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.746236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.746236 (E_RNA) where: Base-Base interactions energy: -70.684 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.154 local terms energy: -132.908516 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -21.625 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -916.562373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.562373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.562373 (E_RNA) where: Base-Base interactions energy: -643.415 where: short stacking energy: -274.125 Base-Backbone interact. energy: -0.455 local terms energy: -272.693173 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -82.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -885.438935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.438935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.438935 (E_RNA) where: Base-Base interactions energy: -618.926 where: short stacking energy: -265.688 Base-Backbone interact. energy: 1.732 local terms energy: -268.244335 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -86.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -867.925200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.925200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.925200 (E_RNA) where: Base-Base interactions energy: -611.684 where: short stacking energy: -251.609 Base-Backbone interact. energy: -0.203 local terms energy: -256.038749 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -72.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -851.810459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.810459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.810459 (E_RNA) where: Base-Base interactions energy: -604.674 where: short stacking energy: -249.658 Base-Backbone interact. energy: 1.525 local terms energy: -248.662323 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -75.396 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -763.494469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.494469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.494469 (E_RNA) where: Base-Base interactions energy: -523.288 where: short stacking energy: -229.700 Base-Backbone interact. energy: -0.284 local terms energy: -239.922415 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -719.239489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.239489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.239489 (E_RNA) where: Base-Base interactions energy: -492.338 where: short stacking energy: -196.983 Base-Backbone interact. energy: -0.285 local terms energy: -226.615938 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -55.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -724.377593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.377593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.377593 (E_RNA) where: Base-Base interactions energy: -506.906 where: short stacking energy: -220.637 Base-Backbone interact. energy: 0.320 local terms energy: -217.791266 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -708.364446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.364446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.364446 (E_RNA) where: Base-Base interactions energy: -489.308 where: short stacking energy: -195.070 Base-Backbone interact. energy: -0.861 local terms energy: -218.196089 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -691.378744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.378744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.378744 (E_RNA) where: Base-Base interactions energy: -474.981 where: short stacking energy: -193.971 Base-Backbone interact. energy: -0.905 local terms energy: -215.492249 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -213.971280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.971280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.971280 (E_RNA) where: Base-Base interactions energy: -74.876 where: short stacking energy: -72.863 Base-Backbone interact. energy: 0.557 local terms energy: -139.652319 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -920.573190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.573190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.573190 (E_RNA) where: Base-Base interactions energy: -648.279 where: short stacking energy: -287.007 Base-Backbone interact. energy: -0.301 local terms energy: -271.992956 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -86.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -880.850204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.850204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.850204 (E_RNA) where: Base-Base interactions energy: -618.784 where: short stacking energy: -266.512 Base-Backbone interact. energy: -0.668 local terms energy: -261.398039 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -77.144 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -894.385260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.385260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.385260 (E_RNA) where: Base-Base interactions energy: -632.511 where: short stacking energy: -260.949 Base-Backbone interact. energy: -0.049 local terms energy: -261.824736 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -79.435 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -867.514571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.514571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.514571 (E_RNA) where: Base-Base interactions energy: -595.106 where: short stacking energy: -254.887 Base-Backbone interact. energy: 0.941 local terms energy: -273.348846 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -773.141440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.141440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.141440 (E_RNA) where: Base-Base interactions energy: -541.873 where: short stacking energy: -243.335 Base-Backbone interact. energy: -0.586 local terms energy: -230.682712 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -64.380 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -729.725185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.725185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.725185 (E_RNA) where: Base-Base interactions energy: -499.188 where: short stacking energy: -206.640 Base-Backbone interact. energy: -0.196 local terms energy: -230.341437 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -726.470654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.470654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.470654 (E_RNA) where: Base-Base interactions energy: -526.253 where: short stacking energy: -233.734 Base-Backbone interact. energy: -0.100 local terms energy: -200.117364 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -706.259158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.259158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.259158 (E_RNA) where: Base-Base interactions energy: -497.036 where: short stacking energy: -201.643 Base-Backbone interact. energy: -0.564 local terms energy: -208.659551 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -694.054040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.054040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.054040 (E_RNA) where: Base-Base interactions energy: -474.845 where: short stacking energy: -196.164 Base-Backbone interact. energy: -0.224 local terms energy: -218.985133 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -59.077 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -206.564209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.564209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.564209 (E_RNA) where: Base-Base interactions energy: -70.277 where: short stacking energy: -60.086 Base-Backbone interact. energy: -1.132 local terms energy: -135.154728 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -14.789 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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -913.054900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.054900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.054900 (E_RNA) where: Base-Base interactions energy: -639.405 where: short stacking energy: -269.440 Base-Backbone interact. energy: -0.034 local terms energy: -273.616058 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -911.564681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.564681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.564681 (E_RNA) where: Base-Base interactions energy: -642.286 where: short stacking energy: -272.507 Base-Backbone interact. energy: -0.968 local terms energy: -268.310803 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -81.788 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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -864.878448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.878448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.878448 (E_RNA) where: Base-Base interactions energy: -615.854 where: short stacking energy: -259.039 Base-Backbone interact. energy: -0.139 local terms energy: -248.884852 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -80.396 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: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -863.035370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.035370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.035370 (E_RNA) where: Base-Base interactions energy: -606.227 where: short stacking energy: -259.570 Base-Backbone interact. energy: -0.146 local terms energy: -256.662793 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -80.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -773.618368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.618368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.618368 (E_RNA) where: Base-Base interactions energy: -544.940 where: short stacking energy: -220.991 Base-Backbone interact. energy: -1.172 local terms energy: -227.506678 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -719.255110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.255110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.255110 (E_RNA) where: Base-Base interactions energy: -492.413 where: short stacking energy: -197.830 Base-Backbone interact. energy: -0.364 local terms energy: -226.478388 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -698.825681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.825681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.825681 (E_RNA) where: Base-Base interactions energy: -482.455 where: short stacking energy: -192.445 Base-Backbone interact. energy: -0.830 local terms energy: -215.540089 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -691.188545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.188545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.188545 (E_RNA) where: Base-Base interactions energy: -484.305 where: short stacking energy: -199.410 Base-Backbone interact. energy: 0.243 local terms energy: -207.126588 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -684.763154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.763154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.763154 (E_RNA) where: Base-Base interactions energy: -475.574 where: short stacking energy: -205.565 Base-Backbone interact. energy: -0.625 local terms energy: -208.564326 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -201.758018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.758018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.758018 (E_RNA) where: Base-Base interactions energy: -64.235 where: short stacking energy: -48.930 Base-Backbone interact. energy: -1.149 local terms energy: -136.374219 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: 2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -909.756312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.756312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.756312 (E_RNA) where: Base-Base interactions energy: -628.968 where: short stacking energy: -267.224 Base-Backbone interact. energy: -0.023 local terms energy: -280.765250 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -82.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -908.304361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.304361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.304361 (E_RNA) where: Base-Base interactions energy: -634.986 where: short stacking energy: -271.117 Base-Backbone interact. energy: 2.123 local terms energy: -275.440738 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -82.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -875.447410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.447410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.447410 (E_RNA) where: Base-Base interactions energy: -597.190 where: short stacking energy: -251.582 Base-Backbone interact. energy: 0.070 local terms energy: -278.326931 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -822.741521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.741521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.741521 (E_RNA) where: Base-Base interactions energy: -576.669 where: short stacking energy: -237.053 Base-Backbone interact. energy: -0.712 local terms energy: -245.360579 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -70.789 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -727.309433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.309433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.309433 (E_RNA) where: Base-Base interactions energy: -510.522 where: short stacking energy: -214.400 Base-Backbone interact. energy: -0.153 local terms energy: -216.635121 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -741.141696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.141696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.141696 (E_RNA) where: Base-Base interactions energy: -496.529 where: short stacking energy: -214.645 Base-Backbone interact. energy: -0.145 local terms energy: -244.467072 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -720.428992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.428992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.428992 (E_RNA) where: Base-Base interactions energy: -492.812 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.248 local terms energy: -227.369051 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -56.219 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -684.968431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.968431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.968431 (E_RNA) where: Base-Base interactions energy: -487.669 where: short stacking energy: -207.891 Base-Backbone interact. energy: 0.102 local terms energy: -197.401042 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -49.618 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -697.669371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.669371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.669371 (E_RNA) where: Base-Base interactions energy: -467.943 where: short stacking energy: -197.971 Base-Backbone interact. energy: 0.380 local terms energy: -230.106396 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -58.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -198.218957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.218957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.218957 (E_RNA) where: Base-Base interactions energy: -65.193 where: short stacking energy: -39.037 Base-Backbone interact. energy: -1.068 local terms energy: -131.957435 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: 5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -910.442749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.442749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.442749 (E_RNA) where: Base-Base interactions energy: -629.871 where: short stacking energy: -279.905 Base-Backbone interact. energy: -0.053 local terms energy: -280.518913 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -88.413 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -866.373355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.373355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.373355 (E_RNA) where: Base-Base interactions energy: -609.989 where: short stacking energy: -259.024 Base-Backbone interact. energy: -0.917 local terms energy: -255.467355 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -75.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -877.539014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.539014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.539014 (E_RNA) where: Base-Base interactions energy: -614.764 where: short stacking energy: -256.180 Base-Backbone interact. energy: -0.137 local terms energy: -262.637972 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -77.384 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -840.971385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.971385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.971385 (E_RNA) where: Base-Base interactions energy: -583.510 where: short stacking energy: -247.579 Base-Backbone interact. energy: -0.383 local terms energy: -257.079080 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -76.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -746.817051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.817051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.817051 (E_RNA) where: Base-Base interactions energy: -516.716 where: short stacking energy: -221.346 Base-Backbone interact. energy: -0.306 local terms energy: -229.795291 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -736.878482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.878482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.878482 (E_RNA) where: Base-Base interactions energy: -511.637 where: short stacking energy: -216.657 Base-Backbone interact. energy: -0.211 local terms energy: -225.029919 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -59.972 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: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -708.525380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.525380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.525380 (E_RNA) where: Base-Base interactions energy: -502.901 where: short stacking energy: -200.937 Base-Backbone interact. energy: -0.512 local terms energy: -205.111690 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -685.520337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.520337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.520337 (E_RNA) where: Base-Base interactions energy: -481.293 where: short stacking energy: -204.215 Base-Backbone interact. energy: 1.423 local terms energy: -205.651031 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -700.490669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.490669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.490669 (E_RNA) where: Base-Base interactions energy: -494.646 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.961 local terms energy: -204.882886 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -55.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -209.904304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.904304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.904304 (E_RNA) where: Base-Base interactions energy: -59.836 where: short stacking energy: -50.141 Base-Backbone interact. energy: -1.961 local terms energy: -148.107807 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -28.695 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -924.868377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.868377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.868377 (E_RNA) where: Base-Base interactions energy: -629.971 where: short stacking energy: -278.006 Base-Backbone interact. energy: 0.182 local terms energy: -295.079516 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -87.500 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: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -870.215894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.215894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.215894 (E_RNA) where: Base-Base interactions energy: -607.599 where: short stacking energy: -257.169 Base-Backbone interact. energy: -0.053 local terms energy: -262.564483 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -78.050 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -866.697280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.697280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.697280 (E_RNA) where: Base-Base interactions energy: -607.764 where: short stacking energy: -254.158 Base-Backbone interact. energy: -0.110 local terms energy: -258.823761 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -79.650 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -824.255562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.255562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.255562 (E_RNA) where: Base-Base interactions energy: -572.210 where: short stacking energy: -216.437 Base-Backbone interact. energy: -0.498 local terms energy: -251.547546 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -68.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -765.276016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.276016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.276016 (E_RNA) where: Base-Base interactions energy: -519.771 where: short stacking energy: -231.184 Base-Backbone interact. energy: -0.947 local terms energy: -244.558155 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -71.224 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -730.636455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.636455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.636455 (E_RNA) where: Base-Base interactions energy: -507.357 where: short stacking energy: -217.535 Base-Backbone interact. energy: -0.134 local terms energy: -223.146153 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -704.306968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.306968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.306968 (E_RNA) where: Base-Base interactions energy: -510.272 where: short stacking energy: -205.522 Base-Backbone interact. energy: -0.160 local terms energy: -193.875141 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -705.978127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.978127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.978127 (E_RNA) where: Base-Base interactions energy: -480.746 where: short stacking energy: -201.316 Base-Backbone interact. energy: -0.669 local terms energy: -224.563451 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -702.712989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.712989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.712989 (E_RNA) where: Base-Base interactions energy: -476.939 where: short stacking energy: -198.981 Base-Backbone interact. energy: -0.218 local terms energy: -225.556781 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -208.741400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.741400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.741400 (E_RNA) where: Base-Base interactions energy: -90.999 where: short stacking energy: -46.721 Base-Backbone interact. energy: -0.062 local terms energy: -117.680239 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: 17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -909.879235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.879235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.879235 (E_RNA) where: Base-Base interactions energy: -633.124 where: short stacking energy: -275.658 Base-Backbone interact. energy: -0.074 local terms energy: -276.681580 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -87.043 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: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -903.453056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.453056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.453056 (E_RNA) where: Base-Base interactions energy: -640.593 where: short stacking energy: -265.794 Base-Backbone interact. energy: -0.366 local terms energy: -262.493477 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -79.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -860.852116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.852116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.852116 (E_RNA) where: Base-Base interactions energy: -594.147 where: short stacking energy: -253.332 Base-Backbone interact. energy: -1.148 local terms energy: -265.557686 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -75.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -839.771062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.771062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.771062 (E_RNA) where: Base-Base interactions energy: -593.678 where: short stacking energy: -252.773 Base-Backbone interact. energy: -1.307 local terms energy: -244.785280 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -70.964 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -759.868672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.868672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.868672 (E_RNA) where: Base-Base interactions energy: -515.776 where: short stacking energy: -237.019 Base-Backbone interact. energy: -0.484 local terms energy: -243.609342 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -716.938957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.938957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.938957 (E_RNA) where: Base-Base interactions energy: -502.653 where: short stacking energy: -212.578 Base-Backbone interact. energy: 1.094 local terms energy: -215.380154 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -714.622790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.622790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.622790 (E_RNA) where: Base-Base interactions energy: -482.353 where: short stacking energy: -197.834 Base-Backbone interact. energy: -0.289 local terms energy: -231.980566 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -703.507840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.507840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.507840 (E_RNA) where: Base-Base interactions energy: -498.231 where: short stacking energy: -207.356 Base-Backbone interact. energy: -0.610 local terms energy: -204.666723 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -682.028196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.028196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.028196 (E_RNA) where: Base-Base interactions energy: -477.132 where: short stacking energy: -186.562 Base-Backbone interact. energy: -0.767 local terms energy: -204.129110 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -204.234213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.234213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.234213 (E_RNA) where: Base-Base interactions energy: -78.280 where: short stacking energy: -40.624 Base-Backbone interact. energy: 1.930 local terms energy: -127.884076 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: 7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -894.155562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.155562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.155562 (E_RNA) where: Base-Base interactions energy: -629.465 where: short stacking energy: -268.357 Base-Backbone interact. energy: -0.726 local terms energy: -263.964570 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -82.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -891.192424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.192424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.192424 (E_RNA) where: Base-Base interactions energy: -630.759 where: short stacking energy: -277.810 Base-Backbone interact. energy: -0.133 local terms energy: -260.300680 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -86.353 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -877.511925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.511925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.511925 (E_RNA) where: Base-Base interactions energy: -622.543 where: short stacking energy: -263.304 Base-Backbone interact. energy: -0.661 local terms energy: -254.307573 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -853.385642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.385642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.385642 (E_RNA) where: Base-Base interactions energy: -607.337 where: short stacking energy: -260.086 Base-Backbone interact. energy: -0.176 local terms energy: -245.873085 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -76.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -749.200179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.200179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.200179 (E_RNA) where: Base-Base interactions energy: -520.384 where: short stacking energy: -218.209 Base-Backbone interact. energy: -0.573 local terms energy: -228.243126 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -728.034239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.034239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.034239 (E_RNA) where: Base-Base interactions energy: -505.429 where: short stacking energy: -215.040 Base-Backbone interact. energy: -0.222 local terms energy: -222.383695 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -59.099 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -726.077555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.077555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.077555 (E_RNA) where: Base-Base interactions energy: -502.826 where: short stacking energy: -205.981 Base-Backbone interact. energy: 2.027 local terms energy: -225.278563 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -690.822056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.822056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.822056 (E_RNA) where: Base-Base interactions energy: -476.186 where: short stacking energy: -176.361 Base-Backbone interact. energy: -0.607 local terms energy: -214.028850 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -689.739128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.739128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.739128 (E_RNA) where: Base-Base interactions energy: -479.293 where: short stacking energy: -186.527 Base-Backbone interact. energy: -0.179 local terms energy: -210.267060 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -58.273 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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -228.141943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.141943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.141943 (E_RNA) where: Base-Base interactions energy: -101.953 where: short stacking energy: -58.978 Base-Backbone interact. energy: -0.822 local terms energy: -125.367657 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: 1.883 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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -897.048352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.048352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.048352 (E_RNA) where: Base-Base interactions energy: -626.545 where: short stacking energy: -269.808 Base-Backbone interact. energy: -0.572 local terms energy: -269.931374 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -83.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -906.879105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.879105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.879105 (E_RNA) where: Base-Base interactions energy: -634.023 where: short stacking energy: -268.330 Base-Backbone interact. energy: -0.410 local terms energy: -272.445724 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -81.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -861.874584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.874584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.874584 (E_RNA) where: Base-Base interactions energy: -620.947 where: short stacking energy: -248.549 Base-Backbone interact. energy: -0.269 local terms energy: -240.658673 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -78.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -864.458129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.458129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.458129 (E_RNA) where: Base-Base interactions energy: -607.434 where: short stacking energy: -251.373 Base-Backbone interact. energy: 3.035 local terms energy: -260.059899 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -78.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -792.041441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.041441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.041441 (E_RNA) where: Base-Base interactions energy: -536.990 where: short stacking energy: -232.884 Base-Backbone interact. energy: -0.184 local terms energy: -254.867108 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -70.731 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -725.769358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.769358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.769358 (E_RNA) where: Base-Base interactions energy: -510.649 where: short stacking energy: -229.680 Base-Backbone interact. energy: -0.139 local terms energy: -214.981861 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -62.169 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -723.579811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.579811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.579811 (E_RNA) where: Base-Base interactions energy: -512.667 where: short stacking energy: -214.379 Base-Backbone interact. energy: 2.566 local terms energy: -213.478540 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -676.921579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.921579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.921579 (E_RNA) where: Base-Base interactions energy: -479.688 where: short stacking energy: -203.951 Base-Backbone interact. energy: 1.139 local terms energy: -198.371838 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -683.318286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.318286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.318286 (E_RNA) where: Base-Base interactions energy: -474.559 where: short stacking energy: -193.135 Base-Backbone interact. energy: -0.540 local terms energy: -208.219972 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -52.739 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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -211.640318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.640318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.640318 (E_RNA) where: Base-Base interactions energy: -70.697 where: short stacking energy: -56.266 Base-Backbone interact. energy: 0.463 local terms energy: -141.405645 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: 15.157 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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -932.982768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.982768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.982768 (E_RNA) where: Base-Base interactions energy: -651.407 where: short stacking energy: -288.175 Base-Backbone interact. energy: -1.291 local terms energy: -280.284737 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -913.105550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.105550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.105550 (E_RNA) where: Base-Base interactions energy: -633.359 where: short stacking energy: -279.781 Base-Backbone interact. energy: -0.852 local terms energy: -278.893626 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -82.957 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -865.155523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.155523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.155523 (E_RNA) where: Base-Base interactions energy: -617.615 where: short stacking energy: -254.260 Base-Backbone interact. energy: -1.196 local terms energy: -246.344736 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -74.049 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -851.180211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.180211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.180211 (E_RNA) where: Base-Base interactions energy: -604.848 where: short stacking energy: -250.523 Base-Backbone interact. energy: -0.039 local terms energy: -246.293045 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -78.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -762.964671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.964671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.964671 (E_RNA) where: Base-Base interactions energy: -512.745 where: short stacking energy: -214.080 Base-Backbone interact. energy: 0.084 local terms energy: -250.303247 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -727.484005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.484005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.484005 (E_RNA) where: Base-Base interactions energy: -504.562 where: short stacking energy: -205.179 Base-Backbone interact. energy: 1.264 local terms energy: -224.186631 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -715.492075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.492075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.492075 (E_RNA) where: Base-Base interactions energy: -504.743 where: short stacking energy: -218.664 Base-Backbone interact. energy: -0.775 local terms energy: -209.974601 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -59.153 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: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -712.518065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.518065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.518065 (E_RNA) where: Base-Base interactions energy: -490.033 where: short stacking energy: -203.405 Base-Backbone interact. energy: -0.689 local terms energy: -221.795195 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -61.339 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: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -703.217107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.217107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.217107 (E_RNA) where: Base-Base interactions energy: -502.676 where: short stacking energy: -209.511 Base-Backbone interact. energy: -0.026 local terms energy: -200.515378 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -194.848699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.848699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.848699 (E_RNA) where: Base-Base interactions energy: -46.453 where: short stacking energy: -41.033 Base-Backbone interact. energy: -0.664 local terms energy: -147.731690 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: 5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -914.437518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.437518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.437518 (E_RNA) where: Base-Base interactions energy: -634.561 where: short stacking energy: -274.884 Base-Backbone interact. energy: -0.801 local terms energy: -279.075931 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -85.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -879.424849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.424849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.424849 (E_RNA) where: Base-Base interactions energy: -617.492 where: short stacking energy: -260.327 Base-Backbone interact. energy: -0.347 local terms energy: -261.585824 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -79.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -880.924481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.924481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.924481 (E_RNA) where: Base-Base interactions energy: -617.481 where: short stacking energy: -266.115 Base-Backbone interact. energy: -0.265 local terms energy: -263.178086 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -76.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -877.742804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.742804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.742804 (E_RNA) where: Base-Base interactions energy: -627.679 where: short stacking energy: -266.113 Base-Backbone interact. energy: -0.392 local terms energy: -249.672605 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -79.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -747.443829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.443829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.443829 (E_RNA) where: Base-Base interactions energy: -510.869 where: short stacking energy: -220.078 Base-Backbone interact. energy: -0.086 local terms energy: -236.488596 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -762.420121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.420121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.420121 (E_RNA) where: Base-Base interactions energy: -517.893 where: short stacking energy: -217.622 Base-Backbone interact. energy: 0.067 local terms energy: -244.594533 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -62.825 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: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -712.132102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.132102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.132102 (E_RNA) where: Base-Base interactions energy: -480.218 where: short stacking energy: -201.505 Base-Backbone interact. energy: -0.431 local terms energy: -231.483048 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -58.653 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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -700.200797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.200797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.200797 (E_RNA) where: Base-Base interactions energy: -484.685 where: short stacking energy: -199.568 Base-Backbone interact. energy: -0.821 local terms energy: -214.694857 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -53.327 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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -692.976797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.976797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.976797 (E_RNA) where: Base-Base interactions energy: -468.201 where: short stacking energy: -204.022 Base-Backbone interact. energy: -0.522 local terms energy: -224.254133 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -205.899588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.899588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.899588 (E_RNA) where: Base-Base interactions energy: -93.439 where: short stacking energy: -52.441 Base-Backbone interact. energy: 4.428 local terms energy: -116.888400 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -920.551494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.551494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.551494 (E_RNA) where: Base-Base interactions energy: -651.813 where: short stacking energy: -277.004 Base-Backbone interact. energy: -0.079 local terms energy: -268.659123 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -84.716 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -913.529228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.529228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.529228 (E_RNA) where: Base-Base interactions energy: -639.330 where: short stacking energy: -274.147 Base-Backbone interact. energy: 0.038 local terms energy: -274.238063 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -85.282 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -877.270992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.270992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.270992 (E_RNA) where: Base-Base interactions energy: -608.055 where: short stacking energy: -256.803 Base-Backbone interact. energy: -0.035 local terms energy: -269.181087 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -81.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -894.203633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.203633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.203633 (E_RNA) where: Base-Base interactions energy: -635.247 where: short stacking energy: -263.815 Base-Backbone interact. energy: -0.098 local terms energy: -258.858244 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -757.405373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.405373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.405373 (E_RNA) where: Base-Base interactions energy: -514.161 where: short stacking energy: -217.720 Base-Backbone interact. energy: 0.144 local terms energy: -243.388571 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -62.225 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -749.162380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.162380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.162380 (E_RNA) where: Base-Base interactions energy: -527.075 where: short stacking energy: -227.731 Base-Backbone interact. energy: -0.341 local terms energy: -221.746715 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -709.226515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.226515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.226515 (E_RNA) where: Base-Base interactions energy: -500.364 where: short stacking energy: -199.669 Base-Backbone interact. energy: -1.328 local terms energy: -207.534044 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -57.285 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -700.853833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.853833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.853833 (E_RNA) where: Base-Base interactions energy: -497.660 where: short stacking energy: -205.183 Base-Backbone interact. energy: -0.908 local terms energy: -202.286076 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -681.006478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.006478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.006478 (E_RNA) where: Base-Base interactions energy: -481.631 where: short stacking energy: -208.792 Base-Backbone interact. energy: 1.274 local terms energy: -200.649068 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -200.292755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.292755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.292755 (E_RNA) where: Base-Base interactions energy: -58.017 where: short stacking energy: -51.418 Base-Backbone interact. energy: 4.050 local terms energy: -146.325186 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: 6.566 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: 235 Temperature: 0.900000 Total energy: -918.344950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.344950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.344950 (E_RNA) where: Base-Base interactions energy: -641.954 where: short stacking energy: -277.004 Base-Backbone interact. energy: -0.156 local terms energy: -276.234823 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -84.172 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -917.202249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.202249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.202249 (E_RNA) where: Base-Base interactions energy: -646.498 where: short stacking energy: -282.843 Base-Backbone interact. energy: -0.232 local terms energy: -270.472733 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -880.418322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.418322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.418322 (E_RNA) where: Base-Base interactions energy: -627.179 where: short stacking energy: -269.457 Base-Backbone interact. energy: -0.077 local terms energy: -253.162993 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -84.869 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: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -873.086048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.086048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.086048 (E_RNA) where: Base-Base interactions energy: -608.163 where: short stacking energy: -251.205 Base-Backbone interact. energy: 2.657 local terms energy: -267.579441 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -80.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -760.155800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.155800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.155800 (E_RNA) where: Base-Base interactions energy: -519.978 where: short stacking energy: -231.109 Base-Backbone interact. energy: -1.399 local terms energy: -238.778910 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -64.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -736.969494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.969494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.969494 (E_RNA) where: Base-Base interactions energy: -518.635 where: short stacking energy: -238.906 Base-Backbone interact. energy: -1.126 local terms energy: -217.207960 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -71.102 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -740.702997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.702997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.702997 (E_RNA) where: Base-Base interactions energy: -508.255 where: short stacking energy: -222.478 Base-Backbone interact. energy: -0.298 local terms energy: -232.149882 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -69.166 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -699.618944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.618944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.618944 (E_RNA) where: Base-Base interactions energy: -485.033 where: short stacking energy: -195.271 Base-Backbone interact. energy: -0.343 local terms energy: -214.242248 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -686.552598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.552598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.552598 (E_RNA) where: Base-Base interactions energy: -493.765 where: short stacking energy: -197.135 Base-Backbone interact. energy: -0.667 local terms energy: -192.120150 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -208.219066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.219066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.219066 (E_RNA) where: Base-Base interactions energy: -62.315 where: short stacking energy: -58.113 Base-Backbone interact. energy: 0.210 local terms energy: -146.114782 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -913.106517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.106517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.106517 (E_RNA) where: Base-Base interactions energy: -642.185 where: short stacking energy: -284.657 Base-Backbone interact. energy: 2.289 local terms energy: -273.210747 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -86.834 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -894.378996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.378996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.378996 (E_RNA) where: Base-Base interactions energy: -634.819 where: short stacking energy: -274.243 Base-Backbone interact. energy: -0.516 local terms energy: -259.043584 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -82.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -863.101810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.101810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.101810 (E_RNA) where: Base-Base interactions energy: -611.703 where: short stacking energy: -255.215 Base-Backbone interact. energy: -0.398 local terms energy: -251.000996 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -80.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -847.748030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.748030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.748030 (E_RNA) where: Base-Base interactions energy: -597.733 where: short stacking energy: -250.450 Base-Backbone interact. energy: -0.077 local terms energy: -249.938039 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -78.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -748.768154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.768154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.768154 (E_RNA) where: Base-Base interactions energy: -529.390 where: short stacking energy: -233.484 Base-Backbone interact. energy: -0.271 local terms energy: -219.107569 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -65.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -760.577628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.577628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.577628 (E_RNA) where: Base-Base interactions energy: -522.761 where: short stacking energy: -227.636 Base-Backbone interact. energy: -0.294 local terms energy: -237.522452 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -66.934 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -720.373141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.373141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.373141 (E_RNA) where: Base-Base interactions energy: -486.570 where: short stacking energy: -209.113 Base-Backbone interact. energy: -0.585 local terms energy: -233.218116 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -59.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -682.385139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.385139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.385139 (E_RNA) where: Base-Base interactions energy: -484.724 where: short stacking energy: -201.115 Base-Backbone interact. energy: -1.238 local terms energy: -196.423286 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -686.514903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.514903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.514903 (E_RNA) where: Base-Base interactions energy: -490.256 where: short stacking energy: -207.815 Base-Backbone interact. energy: -0.420 local terms energy: -195.839479 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -214.492456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.492456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.492456 (E_RNA) where: Base-Base interactions energy: -80.133 where: short stacking energy: -66.169 Base-Backbone interact. energy: 1.442 local terms energy: -135.801368 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: 6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -920.942412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.942412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.942412 (E_RNA) where: Base-Base interactions energy: -636.985 where: short stacking energy: -276.865 Base-Backbone interact. energy: -0.069 local terms energy: -283.888948 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -84.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -889.941007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.941007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.941007 (E_RNA) where: Base-Base interactions energy: -618.482 where: short stacking energy: -262.314 Base-Backbone interact. energy: -0.673 local terms energy: -270.786614 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -83.381 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: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -879.936440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.936440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.936440 (E_RNA) where: Base-Base interactions energy: -615.879 where: short stacking energy: -264.855 Base-Backbone interact. energy: 0.165 local terms energy: -264.222103 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -80.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -854.491499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.491499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.491499 (E_RNA) where: Base-Base interactions energy: -608.211 where: short stacking energy: -259.872 Base-Backbone interact. energy: -0.214 local terms energy: -246.066217 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -73.964 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -763.881912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.881912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.881912 (E_RNA) where: Base-Base interactions energy: -523.672 where: short stacking energy: -225.031 Base-Backbone interact. energy: -2.036 local terms energy: -238.174172 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -66.627 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -734.535755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.535755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.535755 (E_RNA) where: Base-Base interactions energy: -500.351 where: short stacking energy: -212.874 Base-Backbone interact. energy: -0.219 local terms energy: -233.966093 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -735.871675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.871675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.871675 (E_RNA) where: Base-Base interactions energy: -513.570 where: short stacking energy: -212.230 Base-Backbone interact. energy: -0.095 local terms energy: -222.206720 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -60.632 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -691.255407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.255407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.255407 (E_RNA) where: Base-Base interactions energy: -462.752 where: short stacking energy: -189.506 Base-Backbone interact. energy: -0.582 local terms energy: -227.921190 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -55.774 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -688.618998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.618998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.618998 (E_RNA) where: Base-Base interactions energy: -499.819 where: short stacking energy: -204.756 Base-Backbone interact. energy: -1.145 local terms energy: -187.655492 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -52.164 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -211.892332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.892332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.892332 (E_RNA) where: Base-Base interactions energy: -77.232 where: short stacking energy: -57.651 Base-Backbone interact. energy: -0.449 local terms energy: -134.210889 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: 6.878 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -913.730629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.730629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.730629 (E_RNA) where: Base-Base interactions energy: -638.042 where: short stacking energy: -283.254 Base-Backbone interact. energy: -0.080 local terms energy: -275.608319 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -85.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -896.720823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.720823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.720823 (E_RNA) where: Base-Base interactions energy: -630.028 where: short stacking energy: -268.972 Base-Backbone interact. energy: -0.009 local terms energy: -266.683082 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -81.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -879.091220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.091220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.091220 (E_RNA) where: Base-Base interactions energy: -605.463 where: short stacking energy: -257.771 Base-Backbone interact. energy: -0.131 local terms energy: -273.497084 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -81.941 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -852.184560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.184560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.184560 (E_RNA) where: Base-Base interactions energy: -593.826 where: short stacking energy: -254.762 Base-Backbone interact. energy: -0.200 local terms energy: -258.158444 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -80.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -748.488342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.488342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.488342 (E_RNA) where: Base-Base interactions energy: -512.620 where: short stacking energy: -223.711 Base-Backbone interact. energy: -0.070 local terms energy: -235.798994 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -58.945 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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -745.699295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.699295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.699295 (E_RNA) where: Base-Base interactions energy: -509.862 where: short stacking energy: -213.509 Base-Backbone interact. energy: -0.716 local terms energy: -235.120366 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -63.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -714.307184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.307184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.307184 (E_RNA) where: Base-Base interactions energy: -498.899 where: short stacking energy: -216.993 Base-Backbone interact. energy: -1.007 local terms energy: -214.400793 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -62.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -694.651501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.651501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.651501 (E_RNA) where: Base-Base interactions energy: -484.467 where: short stacking energy: -197.078 Base-Backbone interact. energy: -0.202 local terms energy: -209.982079 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -670.629147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.629147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.629147 (E_RNA) where: Base-Base interactions energy: -476.646 where: short stacking energy: -192.579 Base-Backbone interact. energy: -0.217 local terms energy: -193.766363 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.742 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: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -228.303745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.303745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.303745 (E_RNA) where: Base-Base interactions energy: -91.724 where: short stacking energy: -51.940 Base-Backbone interact. energy: 2.223 local terms energy: -138.803182 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -17.814 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -922.993236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.993236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.993236 (E_RNA) where: Base-Base interactions energy: -642.399 where: short stacking energy: -281.740 Base-Backbone interact. energy: -0.016 local terms energy: -280.577653 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -90.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -896.327331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.327331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.327331 (E_RNA) where: Base-Base interactions energy: -626.638 where: short stacking energy: -263.820 Base-Backbone interact. energy: -1.019 local terms energy: -268.669995 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -890.125514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.125514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.125514 (E_RNA) where: Base-Base interactions energy: -609.941 where: short stacking energy: -263.028 Base-Backbone interact. energy: -0.002 local terms energy: -280.182958 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -80.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -847.626741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.626741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.626741 (E_RNA) where: Base-Base interactions energy: -587.527 where: short stacking energy: -247.209 Base-Backbone interact. energy: -0.247 local terms energy: -259.852456 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -78.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -748.226430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.226430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.226430 (E_RNA) where: Base-Base interactions energy: -516.874 where: short stacking energy: -222.883 Base-Backbone interact. energy: -0.444 local terms energy: -230.909039 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -728.153786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.153786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.153786 (E_RNA) where: Base-Base interactions energy: -511.658 where: short stacking energy: -212.463 Base-Backbone interact. energy: -2.181 local terms energy: -214.314829 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -719.509271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.509271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.509271 (E_RNA) where: Base-Base interactions energy: -501.654 where: short stacking energy: -217.245 Base-Backbone interact. energy: 1.241 local terms energy: -219.096677 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -57.908 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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -710.846005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.846005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.846005 (E_RNA) where: Base-Base interactions energy: -489.969 where: short stacking energy: -211.752 Base-Backbone interact. energy: 0.594 local terms energy: -221.471673 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -648.418379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.418379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.418379 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -184.054 Base-Backbone interact. energy: 0.648 local terms energy: -211.884812 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -236.513251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.513251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.513251 (E_RNA) where: Base-Base interactions energy: -87.736 where: short stacking energy: -80.202 Base-Backbone interact. energy: -1.431 local terms energy: -147.345674 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -22.453 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -923.584809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.584809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.584809 (E_RNA) where: Base-Base interactions energy: -657.701 where: short stacking energy: -288.999 Base-Backbone interact. energy: -0.010 local terms energy: -265.873093 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -85.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -911.939932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.939932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.939932 (E_RNA) where: Base-Base interactions energy: -644.783 where: short stacking energy: -275.179 Base-Backbone interact. energy: -0.163 local terms energy: -266.993985 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -84.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -876.945737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.945737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.945737 (E_RNA) where: Base-Base interactions energy: -622.357 where: short stacking energy: -269.914 Base-Backbone interact. energy: -0.094 local terms energy: -254.494536 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -82.482 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -861.017505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.017505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.017505 (E_RNA) where: Base-Base interactions energy: -601.357 where: short stacking energy: -253.197 Base-Backbone interact. energy: 1.337 local terms energy: -260.997566 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -78.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -762.897189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.897189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.897189 (E_RNA) where: Base-Base interactions energy: -515.613 where: short stacking energy: -226.634 Base-Backbone interact. energy: -0.111 local terms energy: -247.173716 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -71.079 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -737.626457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.626457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.626457 (E_RNA) where: Base-Base interactions energy: -512.475 where: short stacking energy: -208.424 Base-Backbone interact. energy: -1.988 local terms energy: -223.163140 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -727.219452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.219452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.219452 (E_RNA) where: Base-Base interactions energy: -503.374 where: short stacking energy: -205.693 Base-Backbone interact. energy: -0.380 local terms energy: -223.466317 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -62.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -699.785212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.785212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.785212 (E_RNA) where: Base-Base interactions energy: -479.214 where: short stacking energy: -207.831 Base-Backbone interact. energy: -0.738 local terms energy: -219.832603 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -56.695 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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -668.106954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.106954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.106954 (E_RNA) where: Base-Base interactions energy: -458.386 where: short stacking energy: -191.341 Base-Backbone interact. energy: -0.413 local terms energy: -209.307688 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -204.432751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.432751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.432751 (E_RNA) where: Base-Base interactions energy: -76.466 where: short stacking energy: -54.947 Base-Backbone interact. energy: 0.052 local terms energy: -128.018654 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: 8.692 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -921.530640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.530640 (E_RNA) where: Base-Base interactions energy: -653.037 where: short stacking energy: -273.880 Base-Backbone interact. energy: -0.032 local terms energy: -268.461585 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -83.638 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -902.947366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.947366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.947366 (E_RNA) where: Base-Base interactions energy: -643.655 where: short stacking energy: -269.220 Base-Backbone interact. energy: 0.434 local terms energy: -259.726823 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -82.458 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: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -881.719977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.719977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.719977 (E_RNA) where: Base-Base interactions energy: -624.412 where: short stacking energy: -259.295 Base-Backbone interact. energy: 1.773 local terms energy: -259.080660 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -79.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -864.383710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.383710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.383710 (E_RNA) where: Base-Base interactions energy: -596.020 where: short stacking energy: -253.858 Base-Backbone interact. energy: -0.305 local terms energy: -268.058802 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -78.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -752.119649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.119649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.119649 (E_RNA) where: Base-Base interactions energy: -513.097 where: short stacking energy: -222.573 Base-Backbone interact. energy: -0.923 local terms energy: -238.099680 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -734.581145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.581145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.581145 (E_RNA) where: Base-Base interactions energy: -510.117 where: short stacking energy: -225.656 Base-Backbone interact. energy: -0.068 local terms energy: -224.395779 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -62.065 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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -719.128514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.128514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.128514 (E_RNA) where: Base-Base interactions energy: -499.413 where: short stacking energy: -217.280 Base-Backbone interact. energy: -0.874 local terms energy: -218.841154 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -703.071232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.071232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.071232 (E_RNA) where: Base-Base interactions energy: -488.802 where: short stacking energy: -202.666 Base-Backbone interact. energy: -0.759 local terms energy: -213.509589 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -53.544 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: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -695.056754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.056754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.056754 (E_RNA) where: Base-Base interactions energy: -477.306 where: short stacking energy: -190.188 Base-Backbone interact. energy: -0.481 local terms energy: -217.269274 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -201.403264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.403264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.403264 (E_RNA) where: Base-Base interactions energy: -71.840 where: short stacking energy: -53.483 Base-Backbone interact. energy: 5.567 local terms energy: -135.129758 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -927.337554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.337554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.337554 (E_RNA) where: Base-Base interactions energy: -662.069 where: short stacking energy: -282.954 Base-Backbone interact. energy: -0.200 local terms energy: -265.068664 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -83.436 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -902.658288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.658288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.658288 (E_RNA) where: Base-Base interactions energy: -639.275 where: short stacking energy: -274.450 Base-Backbone interact. energy: -0.021 local terms energy: -263.362593 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -79.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -863.595985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.595985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.595985 (E_RNA) where: Base-Base interactions energy: -602.740 where: short stacking energy: -255.432 Base-Backbone interact. energy: -0.174 local terms energy: -260.682175 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -77.540 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -859.805867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.805867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.805867 (E_RNA) where: Base-Base interactions energy: -603.502 where: short stacking energy: -244.279 Base-Backbone interact. energy: -0.406 local terms energy: -255.898025 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -76.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -752.605983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.605983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.605983 (E_RNA) where: Base-Base interactions energy: -509.621 where: short stacking energy: -211.647 Base-Backbone interact. energy: 0.215 local terms energy: -243.199968 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -739.481953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.481953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.481953 (E_RNA) where: Base-Base interactions energy: -503.737 where: short stacking energy: -221.846 Base-Backbone interact. energy: -0.644 local terms energy: -235.101350 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -67.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -708.573590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.573590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.573590 (E_RNA) where: Base-Base interactions energy: -494.297 where: short stacking energy: -195.955 Base-Backbone interact. energy: -0.441 local terms energy: -213.836169 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -64.590 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -676.970580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.970580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.970580 (E_RNA) where: Base-Base interactions energy: -476.388 where: short stacking energy: -203.412 Base-Backbone interact. energy: 1.914 local terms energy: -202.496594 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -55.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -698.728561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.728561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.728561 (E_RNA) where: Base-Base interactions energy: -489.851 where: short stacking energy: -201.220 Base-Backbone interact. energy: -0.814 local terms energy: -208.063145 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -232.370082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.370082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.370082 (E_RNA) where: Base-Base interactions energy: -98.375 where: short stacking energy: -69.917 Base-Backbone interact. energy: -1.168 local terms energy: -132.826956 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: 3.092 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -901.355186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.355186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.355186 (E_RNA) where: Base-Base interactions energy: -629.377 where: short stacking energy: -269.831 Base-Backbone interact. energy: 0.372 local terms energy: -272.350101 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -78.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -931.544042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.544042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.544042 (E_RNA) where: Base-Base interactions energy: -660.667 where: short stacking energy: -286.612 Base-Backbone interact. energy: -0.521 local terms energy: -270.356066 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -80.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -862.040214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.040214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.040214 (E_RNA) where: Base-Base interactions energy: -605.242 where: short stacking energy: -261.627 Base-Backbone interact. energy: -0.015 local terms energy: -256.782969 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -80.344 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: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -849.808645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.808645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.808645 (E_RNA) where: Base-Base interactions energy: -596.747 where: short stacking energy: -248.731 Base-Backbone interact. energy: -0.285 local terms energy: -252.776043 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -739.546750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.546750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.546750 (E_RNA) where: Base-Base interactions energy: -513.739 where: short stacking energy: -211.079 Base-Backbone interact. energy: -0.749 local terms energy: -225.059202 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -725.322152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.322152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.322152 (E_RNA) where: Base-Base interactions energy: -503.123 where: short stacking energy: -209.380 Base-Backbone interact. energy: -0.466 local terms energy: -221.733155 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -717.909140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.909140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.909140 (E_RNA) where: Base-Base interactions energy: -491.800 where: short stacking energy: -199.032 Base-Backbone interact. energy: 1.181 local terms energy: -227.290048 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -55.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -699.259202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.259202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.259202 (E_RNA) where: Base-Base interactions energy: -484.865 where: short stacking energy: -199.173 Base-Backbone interact. energy: 1.179 local terms energy: -215.573249 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -59.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -656.820648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.820648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.820648 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -183.100 Base-Backbone interact. energy: 2.361 local terms energy: -214.653138 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -215.890524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.890524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.890524 (E_RNA) where: Base-Base interactions energy: -83.892 where: short stacking energy: -69.754 Base-Backbone interact. energy: -0.987 local terms energy: -131.011159 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: 0.517 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -925.882757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.882757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.882757 (E_RNA) where: Base-Base interactions energy: -650.987 where: short stacking energy: -284.359 Base-Backbone interact. energy: -0.905 local terms energy: -273.990643 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -81.215 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -892.057268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.057268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.057268 (E_RNA) where: Base-Base interactions energy: -620.125 where: short stacking energy: -253.806 Base-Backbone interact. energy: -0.848 local terms energy: -271.084654 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -76.842 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -870.623216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.623216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.623216 (E_RNA) where: Base-Base interactions energy: -628.212 where: short stacking energy: -254.577 Base-Backbone interact. energy: -0.367 local terms energy: -242.044897 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -823.418177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.418177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.418177 (E_RNA) where: Base-Base interactions energy: -575.196 where: short stacking energy: -239.312 Base-Backbone interact. energy: -0.976 local terms energy: -247.246377 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -728.189954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.189954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.189954 (E_RNA) where: Base-Base interactions energy: -493.562 where: short stacking energy: -205.943 Base-Backbone interact. energy: -0.652 local terms energy: -233.975839 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -57.503 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -726.752423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.752423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.752423 (E_RNA) where: Base-Base interactions energy: -504.687 where: short stacking energy: -214.536 Base-Backbone interact. energy: -0.311 local terms energy: -221.754663 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -709.827982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.827982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.827982 (E_RNA) where: Base-Base interactions energy: -505.379 where: short stacking energy: -200.937 Base-Backbone interact. energy: -0.602 local terms energy: -203.846695 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -676.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.745330 (E_RNA) where: Base-Base interactions energy: -470.672 where: short stacking energy: -200.376 Base-Backbone interact. energy: 0.761 local terms energy: -206.834806 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -622.393877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.393877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.393877 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.581 local terms energy: -192.801733 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -216.609033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.609033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.609033 (E_RNA) where: Base-Base interactions energy: -90.522 where: short stacking energy: -58.901 Base-Backbone interact. energy: 8.441 local terms energy: -134.527863 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -914.513593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.513593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.513593 (E_RNA) where: Base-Base interactions energy: -635.984 where: short stacking energy: -280.000 Base-Backbone interact. energy: -0.033 local terms energy: -278.497235 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -78.221 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -888.128064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.128064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.128064 (E_RNA) where: Base-Base interactions energy: -625.209 where: short stacking energy: -273.458 Base-Backbone interact. energy: -0.210 local terms energy: -262.708661 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -82.585 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -879.653606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.653606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.653606 (E_RNA) where: Base-Base interactions energy: -620.439 where: short stacking energy: -263.326 Base-Backbone interact. energy: -0.792 local terms energy: -258.422879 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -829.766356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.766356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.766356 (E_RNA) where: Base-Base interactions energy: -584.640 where: short stacking energy: -244.042 Base-Backbone interact. energy: -0.200 local terms energy: -244.926584 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -67.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -749.129346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.129346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.129346 (E_RNA) where: Base-Base interactions energy: -518.455 where: short stacking energy: -218.828 Base-Backbone interact. energy: -0.298 local terms energy: -230.376689 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -62.001 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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -734.379119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.379119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.379119 (E_RNA) where: Base-Base interactions energy: -508.273 where: short stacking energy: -216.636 Base-Backbone interact. energy: -1.025 local terms energy: -225.080675 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -708.128928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.128928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.128928 (E_RNA) where: Base-Base interactions energy: -488.738 where: short stacking energy: -200.750 Base-Backbone interact. energy: 1.487 local terms energy: -220.877952 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -681.336122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.336122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.336122 (E_RNA) where: Base-Base interactions energy: -476.113 where: short stacking energy: -194.428 Base-Backbone interact. energy: -0.375 local terms energy: -204.848542 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -629.740460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.740460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.740460 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -169.018 Base-Backbone interact. energy: -2.209 local terms energy: -195.428161 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -40.340 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -202.996414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.996414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.996414 (E_RNA) where: Base-Base interactions energy: -73.520 where: short stacking energy: -46.088 Base-Backbone interact. energy: -0.088 local terms energy: -129.388244 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: 1.588 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: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -903.489648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.489648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.489648 (E_RNA) where: Base-Base interactions energy: -634.525 where: short stacking energy: -261.770 Base-Backbone interact. energy: 1.430 local terms energy: -270.395041 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -74.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -884.444821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.444821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.444821 (E_RNA) where: Base-Base interactions energy: -612.762 where: short stacking energy: -260.346 Base-Backbone interact. energy: -0.081 local terms energy: -271.601604 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -80.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -886.510986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.510986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.510986 (E_RNA) where: Base-Base interactions energy: -633.469 where: short stacking energy: -255.046 Base-Backbone interact. energy: -1.017 local terms energy: -252.024408 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -75.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -833.505157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.505157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.505157 (E_RNA) where: Base-Base interactions energy: -569.849 where: short stacking energy: -243.985 Base-Backbone interact. energy: -0.338 local terms energy: -263.318180 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -69.412 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -751.123336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.123336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.123336 (E_RNA) where: Base-Base interactions energy: -510.698 where: short stacking energy: -200.857 Base-Backbone interact. energy: -1.431 local terms energy: -238.994326 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -737.436816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.436816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.436816 (E_RNA) where: Base-Base interactions energy: -519.386 where: short stacking energy: -223.170 Base-Backbone interact. energy: 0.706 local terms energy: -218.757428 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -60.668 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: 246 Temperature: 1.200000 Total energy: -722.184040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.184040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.184040 (E_RNA) where: Base-Base interactions energy: -497.758 where: short stacking energy: -214.411 Base-Backbone interact. energy: 0.772 local terms energy: -225.197966 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -61.868 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: 246 Temperature: 1.250000 Total energy: -710.435598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.435598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.435598 (E_RNA) where: Base-Base interactions energy: -486.706 where: short stacking energy: -193.949 Base-Backbone interact. energy: -0.704 local terms energy: -223.025710 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -666.758344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.758344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.758344 (E_RNA) where: Base-Base interactions energy: -462.361 where: short stacking energy: -190.893 Base-Backbone interact. energy: -0.093 local terms energy: -204.305086 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -198.505639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.505639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.505639 (E_RNA) where: Base-Base interactions energy: -57.112 where: short stacking energy: -42.711 Base-Backbone interact. energy: -0.152 local terms energy: -141.242213 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: 12.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -907.707410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.707410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.707410 (E_RNA) where: Base-Base interactions energy: -644.733 where: short stacking energy: -271.727 Base-Backbone interact. energy: -0.831 local terms energy: -262.143474 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -79.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -885.022948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.022948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.022948 (E_RNA) where: Base-Base interactions energy: -617.679 where: short stacking energy: -244.719 Base-Backbone interact. energy: -0.319 local terms energy: -267.024541 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -74.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -866.611274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.611274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.611274 (E_RNA) where: Base-Base interactions energy: -612.239 where: short stacking energy: -256.284 Base-Backbone interact. energy: -0.186 local terms energy: -254.186617 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -76.420 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -843.923890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.923890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.923890 (E_RNA) where: Base-Base interactions energy: -597.983 where: short stacking energy: -244.572 Base-Backbone interact. energy: -0.723 local terms energy: -245.217236 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -744.401369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.401369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.401369 (E_RNA) where: Base-Base interactions energy: -524.022 where: short stacking energy: -210.517 Base-Backbone interact. energy: -0.128 local terms energy: -220.251257 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -750.889707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.889707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.889707 (E_RNA) where: Base-Base interactions energy: -525.944 where: short stacking energy: -223.155 Base-Backbone interact. energy: -0.475 local terms energy: -224.470951 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -63.437 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -706.716011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.716011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.716011 (E_RNA) where: Base-Base interactions energy: -484.899 where: short stacking energy: -207.151 Base-Backbone interact. energy: 0.054 local terms energy: -221.870755 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -713.186408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.186408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.186408 (E_RNA) where: Base-Base interactions energy: -501.126 where: short stacking energy: -220.566 Base-Backbone interact. energy: 1.736 local terms energy: -213.796362 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -676.780405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.780405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.780405 (E_RNA) where: Base-Base interactions energy: -480.365 where: short stacking energy: -205.785 Base-Backbone interact. energy: -1.038 local terms energy: -195.377162 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -207.856710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.856710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.856710 (E_RNA) where: Base-Base interactions energy: -79.702 where: short stacking energy: -48.503 Base-Backbone interact. energy: -0.608 local terms energy: -127.546329 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: 17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -923.340494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.340494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.340494 (E_RNA) where: Base-Base interactions energy: -659.626 where: short stacking energy: -285.056 Base-Backbone interact. energy: -0.382 local terms energy: -263.332603 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -84.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -890.801893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.801893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.801893 (E_RNA) where: Base-Base interactions energy: -626.862 where: short stacking energy: -267.305 Base-Backbone interact. energy: -0.149 local terms energy: -263.791214 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -80.344 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -866.833056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.833056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.833056 (E_RNA) where: Base-Base interactions energy: -601.553 where: short stacking energy: -245.817 Base-Backbone interact. energy: -1.149 local terms energy: -264.130536 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -76.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -860.107024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.107024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.107024 (E_RNA) where: Base-Base interactions energy: -609.576 where: short stacking energy: -253.191 Base-Backbone interact. energy: 0.269 local terms energy: -250.799479 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -761.039541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.039541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.039541 (E_RNA) where: Base-Base interactions energy: -515.673 where: short stacking energy: -223.331 Base-Backbone interact. energy: 4.912 local terms energy: -250.278604 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -63.722 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: 248 Temperature: 1.150000 Total energy: -724.739694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.739694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.739694 (E_RNA) where: Base-Base interactions energy: -505.875 where: short stacking energy: -224.204 Base-Backbone interact. energy: -0.955 local terms energy: -217.909209 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -706.312065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.312065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.312065 (E_RNA) where: Base-Base interactions energy: -482.119 where: short stacking energy: -199.427 Base-Backbone interact. energy: -1.107 local terms energy: -223.086197 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -689.240013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.240013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.240013 (E_RNA) where: Base-Base interactions energy: -484.231 where: short stacking energy: -190.970 Base-Backbone interact. energy: 0.476 local terms energy: -205.484855 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -689.587949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.587949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.587949 (E_RNA) where: Base-Base interactions energy: -490.671 where: short stacking energy: -211.798 Base-Backbone interact. energy: 0.927 local terms energy: -199.843853 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -201.543297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.543297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.543297 (E_RNA) where: Base-Base interactions energy: -62.823 where: short stacking energy: -43.384 Base-Backbone interact. energy: 0.140 local terms energy: -138.860336 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: 10.981 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: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -916.537921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.537921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.537921 (E_RNA) where: Base-Base interactions energy: -646.150 where: short stacking energy: -273.332 Base-Backbone interact. energy: -0.197 local terms energy: -270.190406 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -81.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -887.628095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.628095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.628095 (E_RNA) where: Base-Base interactions energy: -614.090 where: short stacking energy: -262.225 Base-Backbone interact. energy: -0.619 local terms energy: -272.919135 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -78.002 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -874.975100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.975100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.975100 (E_RNA) where: Base-Base interactions energy: -614.862 where: short stacking energy: -262.158 Base-Backbone interact. energy: -0.135 local terms energy: -259.978511 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -75.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -854.054929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.054929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.054929 (E_RNA) where: Base-Base interactions energy: -605.861 where: short stacking energy: -245.979 Base-Backbone interact. energy: -0.212 local terms energy: -247.982385 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -73.585 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -770.208514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.208514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.208514 (E_RNA) where: Base-Base interactions energy: -540.722 where: short stacking energy: -228.902 Base-Backbone interact. energy: -0.577 local terms energy: -228.910098 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -739.546302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.546302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.546302 (E_RNA) where: Base-Base interactions energy: -531.157 where: short stacking energy: -226.289 Base-Backbone interact. energy: -0.173 local terms energy: -208.215561 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -710.464266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.464266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.464266 (E_RNA) where: Base-Base interactions energy: -492.381 where: short stacking energy: -211.325 Base-Backbone interact. energy: -0.176 local terms energy: -217.907143 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -691.468561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.468561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.468561 (E_RNA) where: Base-Base interactions energy: -491.513 where: short stacking energy: -196.049 Base-Backbone interact. energy: -0.565 local terms energy: -199.391235 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -708.755534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.755534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.755534 (E_RNA) where: Base-Base interactions energy: -488.790 where: short stacking energy: -198.973 Base-Backbone interact. energy: -0.175 local terms energy: -219.790695 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -202.000039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.000039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.000039 (E_RNA) where: Base-Base interactions energy: -67.433 where: short stacking energy: -52.808 Base-Backbone interact. energy: -0.769 local terms energy: -133.798829 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -19.378 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: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -927.160192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.160192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.160192 (E_RNA) where: Base-Base interactions energy: -651.906 where: short stacking energy: -283.348 Base-Backbone interact. energy: -0.089 local terms energy: -275.164736 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -82.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -881.768090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.768090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.768090 (E_RNA) where: Base-Base interactions energy: -623.666 where: short stacking energy: -269.956 Base-Backbone interact. energy: -0.686 local terms energy: -257.416411 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -78.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -867.462280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.462280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.462280 (E_RNA) where: Base-Base interactions energy: -601.120 where: short stacking energy: -254.858 Base-Backbone interact. energy: 0.207 local terms energy: -266.549566 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -842.376757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.376757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.376757 (E_RNA) where: Base-Base interactions energy: -604.241 where: short stacking energy: -258.637 Base-Backbone interact. energy: -0.589 local terms energy: -237.546347 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -80.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -769.630405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.630405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.630405 (E_RNA) where: Base-Base interactions energy: -540.836 where: short stacking energy: -230.458 Base-Backbone interact. energy: -0.067 local terms energy: -228.727107 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -66.515 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: 250 Temperature: 1.150000 Total energy: -738.310894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.310894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.310894 (E_RNA) where: Base-Base interactions energy: -523.408 where: short stacking energy: -227.257 Base-Backbone interact. energy: -0.257 local terms energy: -214.645025 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -707.781180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.781180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.781180 (E_RNA) where: Base-Base interactions energy: -496.442 where: short stacking energy: -210.959 Base-Backbone interact. energy: -0.828 local terms energy: -210.511729 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -688.885347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.885347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.885347 (E_RNA) where: Base-Base interactions energy: -486.411 where: short stacking energy: -193.665 Base-Backbone interact. energy: 2.008 local terms energy: -204.482129 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -684.827349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.827349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.827349 (E_RNA) where: Base-Base interactions energy: -482.004 where: short stacking energy: -201.630 Base-Backbone interact. energy: -0.082 local terms energy: -202.740643 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -208.980941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.980941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.980941 (E_RNA) where: Base-Base interactions energy: -104.031 where: short stacking energy: -60.190 Base-Backbone interact. energy: -2.104 local terms energy: -102.845839 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: 8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -923.186405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.186405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.186405 (E_RNA) where: Base-Base interactions energy: -636.091 where: short stacking energy: -271.372 Base-Backbone interact. energy: -0.338 local terms energy: -286.757980 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -83.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -878.550457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.550457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.550457 (E_RNA) where: Base-Base interactions energy: -613.292 where: short stacking energy: -259.596 Base-Backbone interact. energy: -0.535 local terms energy: -264.722949 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -78.512 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: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -868.880982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.880982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.880982 (E_RNA) where: Base-Base interactions energy: -604.244 where: short stacking energy: -259.230 Base-Backbone interact. energy: -0.049 local terms energy: -264.588199 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -80.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -830.164062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.164062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.164062 (E_RNA) where: Base-Base interactions energy: -580.686 where: short stacking energy: -237.421 Base-Backbone interact. energy: -0.170 local terms energy: -249.308728 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -71.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -778.441992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.441992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.441992 (E_RNA) where: Base-Base interactions energy: -538.422 where: short stacking energy: -229.286 Base-Backbone interact. energy: -0.077 local terms energy: -239.942805 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -71.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -728.337052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.337052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.337052 (E_RNA) where: Base-Base interactions energy: -482.566 where: short stacking energy: -207.377 Base-Backbone interact. energy: -0.385 local terms energy: -245.385858 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -712.371172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.371172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.371172 (E_RNA) where: Base-Base interactions energy: -491.122 where: short stacking energy: -197.327 Base-Backbone interact. energy: -0.068 local terms energy: -221.181140 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -684.828948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.828948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.828948 (E_RNA) where: Base-Base interactions energy: -479.565 where: short stacking energy: -198.325 Base-Backbone interact. energy: -1.025 local terms energy: -204.238238 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -654.341786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.341786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.341786 (E_RNA) where: Base-Base interactions energy: -458.620 where: short stacking energy: -181.526 Base-Backbone interact. energy: 0.699 local terms energy: -196.421103 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -198.558771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.558771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.558771 (E_RNA) where: Base-Base interactions energy: -60.751 where: short stacking energy: -44.636 Base-Backbone interact. energy: 0.016 local terms energy: -137.822863 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: 14.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -916.128217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.128217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.128217 (E_RNA) where: Base-Base interactions energy: -635.314 where: short stacking energy: -274.524 Base-Backbone interact. energy: -0.059 local terms energy: -280.755412 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -79.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -875.611578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.611578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.611578 (E_RNA) where: Base-Base interactions energy: -601.641 where: short stacking energy: -249.687 Base-Backbone interact. energy: -0.355 local terms energy: -273.615209 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -78.607 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -860.377296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.377296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.377296 (E_RNA) where: Base-Base interactions energy: -600.225 where: short stacking energy: -250.811 Base-Backbone interact. energy: -0.290 local terms energy: -259.861868 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -851.988595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.988595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.988595 (E_RNA) where: Base-Base interactions energy: -586.221 where: short stacking energy: -247.193 Base-Backbone interact. energy: -0.096 local terms energy: -265.671548 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -74.298 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: 252 Temperature: 1.100000 Total energy: -757.492139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.492139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.492139 (E_RNA) where: Base-Base interactions energy: -514.912 where: short stacking energy: -223.157 Base-Backbone interact. energy: -0.441 local terms energy: -242.139696 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -68.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -723.070341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.070341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.070341 (E_RNA) where: Base-Base interactions energy: -486.049 where: short stacking energy: -188.876 Base-Backbone interact. energy: -1.444 local terms energy: -235.576983 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -51.828 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -701.995017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.995017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.995017 (E_RNA) where: Base-Base interactions energy: -487.960 where: short stacking energy: -203.713 Base-Backbone interact. energy: 2.200 local terms energy: -216.235115 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -50.907 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -727.120317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.120317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.120317 (E_RNA) where: Base-Base interactions energy: -502.692 where: short stacking energy: -213.526 Base-Backbone interact. energy: -0.723 local terms energy: -223.705176 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -63.894 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: 252 Temperature: 1.300000 Total energy: -670.277035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.277035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.277035 (E_RNA) where: Base-Base interactions energy: -490.230 where: short stacking energy: -200.858 Base-Backbone interact. energy: -0.547 local terms energy: -179.499916 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -52.279 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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -220.429578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.429578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.429578 (E_RNA) where: Base-Base interactions energy: -91.295 where: short stacking energy: -60.636 Base-Backbone interact. energy: 1.100 local terms energy: -130.235173 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: 1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -921.915208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.915208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.915208 (E_RNA) where: Base-Base interactions energy: -642.597 where: short stacking energy: -275.784 Base-Backbone interact. energy: -0.238 local terms energy: -279.080179 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -83.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -892.856155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.856155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.856155 (E_RNA) where: Base-Base interactions energy: -628.854 where: short stacking energy: -266.826 Base-Backbone interact. energy: -0.389 local terms energy: -263.613292 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -78.087 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -875.427372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.427372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.427372 (E_RNA) where: Base-Base interactions energy: -618.459 where: short stacking energy: -278.703 Base-Backbone interact. energy: -0.019 local terms energy: -256.949129 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -82.916 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -853.195024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.195024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.195024 (E_RNA) where: Base-Base interactions energy: -591.948 where: short stacking energy: -253.415 Base-Backbone interact. energy: 0.144 local terms energy: -261.390945 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -73.259 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: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -741.753277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.753277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.753277 (E_RNA) where: Base-Base interactions energy: -513.288 where: short stacking energy: -213.909 Base-Backbone interact. energy: -0.099 local terms energy: -228.366528 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -711.770113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.770113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.770113 (E_RNA) where: Base-Base interactions energy: -488.357 where: short stacking energy: -199.037 Base-Backbone interact. energy: -0.741 local terms energy: -222.672069 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -696.042645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.042645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.042645 (E_RNA) where: Base-Base interactions energy: -469.192 where: short stacking energy: -202.309 Base-Backbone interact. energy: -1.024 local terms energy: -225.826731 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -703.933958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.933958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.933958 (E_RNA) where: Base-Base interactions energy: -499.916 where: short stacking energy: -202.302 Base-Backbone interact. energy: -0.155 local terms energy: -203.863343 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -656.845951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.845951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.845951 (E_RNA) where: Base-Base interactions energy: -454.648 where: short stacking energy: -173.660 Base-Backbone interact. energy: 0.070 local terms energy: -202.267732 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -46.905 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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -211.109610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.109610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.109610 (E_RNA) where: Base-Base interactions energy: -77.458 where: short stacking energy: -54.433 Base-Backbone interact. energy: -0.927 local terms energy: -132.724735 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: 9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -923.882536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.882536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.882536 (E_RNA) where: Base-Base interactions energy: -639.459 where: short stacking energy: -280.473 Base-Backbone interact. energy: -0.127 local terms energy: -284.296691 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -86.964 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: 254 Temperature: 0.950000 Total energy: -921.731903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.731903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.731903 (E_RNA) where: Base-Base interactions energy: -647.164 where: short stacking energy: -277.368 Base-Backbone interact. energy: -0.796 local terms energy: -273.772614 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -81.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -882.941595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.941595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.941595 (E_RNA) where: Base-Base interactions energy: -607.488 where: short stacking energy: -257.267 Base-Backbone interact. energy: -0.324 local terms energy: -275.128933 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -83.887 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -833.801583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.801583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.801583 (E_RNA) where: Base-Base interactions energy: -590.590 where: short stacking energy: -252.395 Base-Backbone interact. energy: 1.493 local terms energy: -244.704146 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -748.584301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.584301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.584301 (E_RNA) where: Base-Base interactions energy: -523.986 where: short stacking energy: -215.103 Base-Backbone interact. energy: -1.770 local terms energy: -222.828273 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -731.942816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.942816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.942816 (E_RNA) where: Base-Base interactions energy: -503.630 where: short stacking energy: -219.339 Base-Backbone interact. energy: -0.071 local terms energy: -228.241324 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -718.735617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.735617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.735617 (E_RNA) where: Base-Base interactions energy: -495.051 where: short stacking energy: -211.978 Base-Backbone interact. energy: 0.506 local terms energy: -224.191198 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -59.367 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -704.469486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.469486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.469486 (E_RNA) where: Base-Base interactions energy: -495.625 where: short stacking energy: -203.598 Base-Backbone interact. energy: 1.453 local terms energy: -210.297005 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -653.712199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.712199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.712199 (E_RNA) where: Base-Base interactions energy: -453.448 where: short stacking energy: -182.656 Base-Backbone interact. energy: -0.565 local terms energy: -199.699084 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -199.359608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.359608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.359608 (E_RNA) where: Base-Base interactions energy: -79.801 where: short stacking energy: -57.794 Base-Backbone interact. energy: -0.802 local terms energy: -118.756772 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: 17.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -923.002472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.002472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.002472 (E_RNA) where: Base-Base interactions energy: -639.091 where: short stacking energy: -277.245 Base-Backbone interact. energy: -0.291 local terms energy: -283.620934 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -83.963 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -893.548633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.548633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.548633 (E_RNA) where: Base-Base interactions energy: -630.167 where: short stacking energy: -273.657 Base-Backbone interact. energy: -0.008 local terms energy: -263.373906 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -84.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -874.069867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.069867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.069867 (E_RNA) where: Base-Base interactions energy: -610.676 where: short stacking energy: -256.219 Base-Backbone interact. energy: -0.134 local terms energy: -263.259744 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -81.541 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -764.351307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.351307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.351307 (E_RNA) where: Base-Base interactions energy: -530.934 where: short stacking energy: -232.177 Base-Backbone interact. energy: -0.298 local terms energy: -233.119379 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -62.755 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -863.006489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.006489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.006489 (E_RNA) where: Base-Base interactions energy: -607.631 where: short stacking energy: -257.826 Base-Backbone interact. energy: 0.557 local terms energy: -255.933036 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -74.797 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -731.552987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.552987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.552987 (E_RNA) where: Base-Base interactions energy: -504.105 where: short stacking energy: -206.983 Base-Backbone interact. energy: -0.497 local terms energy: -226.951021 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -698.167525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.167525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.167525 (E_RNA) where: Base-Base interactions energy: -479.724 where: short stacking energy: -205.081 Base-Backbone interact. energy: -0.658 local terms energy: -217.785244 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -54.708 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -685.828699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.828699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.828699 (E_RNA) where: Base-Base interactions energy: -479.272 where: short stacking energy: -193.423 Base-Backbone interact. energy: 0.330 local terms energy: -206.887539 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -50.147 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: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -697.589850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.589850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.589850 (E_RNA) where: Base-Base interactions energy: -502.173 where: short stacking energy: -200.822 Base-Backbone interact. energy: -2.112 local terms energy: -193.305243 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -204.062641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.062641 (E_RNA) where: Base-Base interactions energy: -66.306 where: short stacking energy: -53.289 Base-Backbone interact. energy: -0.902 local terms energy: -136.854585 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -907.131577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.131577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.131577 (E_RNA) where: Base-Base interactions energy: -629.711 where: short stacking energy: -258.363 Base-Backbone interact. energy: -0.071 local terms energy: -277.348637 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -82.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -887.104422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.104422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.104422 (E_RNA) where: Base-Base interactions energy: -623.238 where: short stacking energy: -271.053 Base-Backbone interact. energy: -0.061 local terms energy: -263.805598 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -80.617 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: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -870.129168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.129168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.129168 (E_RNA) where: Base-Base interactions energy: -609.967 where: short stacking energy: -253.015 Base-Backbone interact. energy: -0.259 local terms energy: -259.903453 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -74.240 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: 256 Temperature: 1.050000 Total energy: -760.576823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.576823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.576823 (E_RNA) where: Base-Base interactions energy: -517.603 where: short stacking energy: -220.148 Base-Backbone interact. energy: -1.013 local terms energy: -241.959966 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -59.449 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -826.149510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.149510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.149510 (E_RNA) where: Base-Base interactions energy: -583.308 where: short stacking energy: -243.353 Base-Backbone interact. energy: -0.556 local terms energy: -242.285156 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -71.426 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -745.543463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.543463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.543463 (E_RNA) where: Base-Base interactions energy: -506.987 where: short stacking energy: -204.207 Base-Backbone interact. energy: -0.299 local terms energy: -238.256702 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -56.491 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -718.167344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.167344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.167344 (E_RNA) where: Base-Base interactions energy: -498.236 where: short stacking energy: -204.565 Base-Backbone interact. energy: -0.788 local terms energy: -219.142976 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -673.642168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.642168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.642168 (E_RNA) where: Base-Base interactions energy: -458.254 where: short stacking energy: -189.645 Base-Backbone interact. energy: -0.356 local terms energy: -215.032482 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -663.799465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.799465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.799465 (E_RNA) where: Base-Base interactions energy: -464.346 where: short stacking energy: -182.191 Base-Backbone interact. energy: -1.036 local terms energy: -198.416868 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -42.914 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: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -204.417398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.417398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.417398 (E_RNA) where: Base-Base interactions energy: -75.601 where: short stacking energy: -67.540 Base-Backbone interact. energy: -0.758 local terms energy: -128.058892 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: 3.783 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -918.537641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.537641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.537641 (E_RNA) where: Base-Base interactions energy: -642.966 where: short stacking energy: -281.192 Base-Backbone interact. energy: -0.017 local terms energy: -275.554234 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -83.326 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -897.979251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.979251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.979251 (E_RNA) where: Base-Base interactions energy: -628.300 where: short stacking energy: -261.538 Base-Backbone interact. energy: -0.616 local terms energy: -269.063519 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -84.218 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -891.909348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.909348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.909348 (E_RNA) where: Base-Base interactions energy: -622.776 where: short stacking energy: -267.059 Base-Backbone interact. energy: -0.442 local terms energy: -268.690382 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -87.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -830.178121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.178121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.178121 (E_RNA) where: Base-Base interactions energy: -595.082 where: short stacking energy: -242.607 Base-Backbone interact. energy: 0.448 local terms energy: -235.544611 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -766.852514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.852514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.852514 (E_RNA) where: Base-Base interactions energy: -527.110 where: short stacking energy: -228.343 Base-Backbone interact. energy: -1.442 local terms energy: -238.300308 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -65.782 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -724.066103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.066103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.066103 (E_RNA) where: Base-Base interactions energy: -511.613 where: short stacking energy: -212.939 Base-Backbone interact. energy: -0.588 local terms energy: -211.865152 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -710.352952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.352952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.352952 (E_RNA) where: Base-Base interactions energy: -491.608 where: short stacking energy: -210.641 Base-Backbone interact. energy: -0.583 local terms energy: -218.162395 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -49.560 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -701.017186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.017186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.017186 (E_RNA) where: Base-Base interactions energy: -494.950 where: short stacking energy: -209.281 Base-Backbone interact. energy: 0.649 local terms energy: -206.716018 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -58.250 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -620.071445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.071445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.071445 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.470 local terms energy: -198.340707 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -240.806466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.806466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.806466 (E_RNA) where: Base-Base interactions energy: -104.400 where: short stacking energy: -74.800 Base-Backbone interact. energy: 0.751 local terms energy: -137.157042 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: 3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -898.089308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.089308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.089308 (E_RNA) where: Base-Base interactions energy: -619.243 where: short stacking energy: -258.138 Base-Backbone interact. energy: 0.794 local terms energy: -279.640689 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -77.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -885.193445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.193445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.193445 (E_RNA) where: Base-Base interactions energy: -620.694 where: short stacking energy: -264.376 Base-Backbone interact. energy: -0.751 local terms energy: -263.748078 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -80.372 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -895.843081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.843081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.843081 (E_RNA) where: Base-Base interactions energy: -616.107 where: short stacking energy: -254.737 Base-Backbone interact. energy: -0.325 local terms energy: -279.410689 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -78.882 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: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -826.524674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.524674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.524674 (E_RNA) where: Base-Base interactions energy: -586.626 where: short stacking energy: -250.282 Base-Backbone interact. energy: 0.077 local terms energy: -239.975489 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -764.413000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.413000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.413000 (E_RNA) where: Base-Base interactions energy: -526.404 where: short stacking energy: -222.564 Base-Backbone interact. energy: -0.337 local terms energy: -237.672879 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -754.116889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.116889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.116889 (E_RNA) where: Base-Base interactions energy: -510.862 where: short stacking energy: -204.871 Base-Backbone interact. energy: -0.414 local terms energy: -242.840269 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -65.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -742.957504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.957504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.957504 (E_RNA) where: Base-Base interactions energy: -506.466 where: short stacking energy: -216.242 Base-Backbone interact. energy: -0.123 local terms energy: -236.369066 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -69.919 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -721.453146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.453146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.453146 (E_RNA) where: Base-Base interactions energy: -485.602 where: short stacking energy: -202.474 Base-Backbone interact. energy: 0.323 local terms energy: -236.173722 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -57.673 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -643.558667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.558667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.558667 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -188.647 Base-Backbone interact. energy: -0.592 local terms energy: -203.147673 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -36.471 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: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -216.156680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.156680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.156680 (E_RNA) where: Base-Base interactions energy: -76.159 where: short stacking energy: -59.055 Base-Backbone interact. energy: -0.664 local terms energy: -139.333049 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: 3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -915.565133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.565133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.565133 (E_RNA) where: Base-Base interactions energy: -637.825 where: short stacking energy: -272.158 Base-Backbone interact. energy: -0.007 local terms energy: -277.733174 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -899.528864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.528864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.528864 (E_RNA) where: Base-Base interactions energy: -631.935 where: short stacking energy: -251.676 Base-Backbone interact. energy: -0.305 local terms energy: -267.288475 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -74.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -873.003001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.003001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.003001 (E_RNA) where: Base-Base interactions energy: -628.702 where: short stacking energy: -264.819 Base-Backbone interact. energy: -0.929 local terms energy: -243.371856 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -78.053 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -812.647150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.647150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.647150 (E_RNA) where: Base-Base interactions energy: -571.800 where: short stacking energy: -224.508 Base-Backbone interact. energy: -0.159 local terms energy: -240.688335 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -758.363750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.363750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.363750 (E_RNA) where: Base-Base interactions energy: -529.774 where: short stacking energy: -215.244 Base-Backbone interact. energy: 2.772 local terms energy: -231.361023 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -744.119409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.119409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.119409 (E_RNA) where: Base-Base interactions energy: -518.052 where: short stacking energy: -222.180 Base-Backbone interact. energy: -0.409 local terms energy: -225.658211 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -58.056 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -727.100094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.100094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.100094 (E_RNA) where: Base-Base interactions energy: -495.179 where: short stacking energy: -203.694 Base-Backbone interact. energy: -0.171 local terms energy: -231.750148 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -683.466369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.466369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.466369 (E_RNA) where: Base-Base interactions energy: -452.855 where: short stacking energy: -177.974 Base-Backbone interact. energy: 0.323 local terms energy: -230.934667 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -674.732513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.732513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.732513 (E_RNA) where: Base-Base interactions energy: -483.862 where: short stacking energy: -188.009 Base-Backbone interact. energy: -0.645 local terms energy: -190.225331 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -211.852768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.852768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.852768 (E_RNA) where: Base-Base interactions energy: -73.677 where: short stacking energy: -69.368 Base-Backbone interact. energy: -0.823 local terms energy: -137.352783 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -5.030 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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -921.974388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.974388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.974388 (E_RNA) where: Base-Base interactions energy: -637.827 where: short stacking energy: -270.323 Base-Backbone interact. energy: -0.494 local terms energy: -283.653991 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -81.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -882.312618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.312618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.312618 (E_RNA) where: Base-Base interactions energy: -623.489 where: short stacking energy: -263.604 Base-Backbone interact. energy: -0.172 local terms energy: -258.652526 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -72.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -883.984179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.984179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.984179 (E_RNA) where: Base-Base interactions energy: -631.846 where: short stacking energy: -269.289 Base-Backbone interact. energy: -0.110 local terms energy: -252.028410 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -78.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -847.640987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.640987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.640987 (E_RNA) where: Base-Base interactions energy: -608.349 where: short stacking energy: -251.390 Base-Backbone interact. energy: 0.284 local terms energy: -239.575818 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -74.857 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -769.137190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.137190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.137190 (E_RNA) where: Base-Base interactions energy: -531.320 where: short stacking energy: -234.389 Base-Backbone interact. energy: -0.078 local terms energy: -237.739307 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -729.375303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.375303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.375303 (E_RNA) where: Base-Base interactions energy: -496.423 where: short stacking energy: -217.747 Base-Backbone interact. energy: -0.859 local terms energy: -232.093938 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -678.531109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.531109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.531109 (E_RNA) where: Base-Base interactions energy: -456.241 where: short stacking energy: -187.906 Base-Backbone interact. energy: 0.373 local terms energy: -222.663203 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -56.006 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -720.304230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.304230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.304230 (E_RNA) where: Base-Base interactions energy: -519.040 where: short stacking energy: -221.322 Base-Backbone interact. energy: -0.361 local terms energy: -200.903298 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -668.518950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.518950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.518950 (E_RNA) where: Base-Base interactions energy: -461.838 where: short stacking energy: -180.807 Base-Backbone interact. energy: -0.147 local terms energy: -206.533410 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -214.553168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.553168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.553168 (E_RNA) where: Base-Base interactions energy: -55.530 where: short stacking energy: -51.982 Base-Backbone interact. energy: 1.951 local terms energy: -160.974258 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: 2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -918.482373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.482373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.482373 (E_RNA) where: Base-Base interactions energy: -644.167 where: short stacking energy: -284.196 Base-Backbone interact. energy: -0.083 local terms energy: -274.232470 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -84.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -903.432348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.432348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.432348 (E_RNA) where: Base-Base interactions energy: -635.130 where: short stacking energy: -276.796 Base-Backbone interact. energy: 0.054 local terms energy: -268.357158 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -83.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -866.731308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.731308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.731308 (E_RNA) where: Base-Base interactions energy: -594.012 where: short stacking energy: -251.215 Base-Backbone interact. energy: -0.023 local terms energy: -272.696131 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -81.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -828.684792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.684792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.684792 (E_RNA) where: Base-Base interactions energy: -583.214 where: short stacking energy: -255.182 Base-Backbone interact. energy: -1.394 local terms energy: -244.076450 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -759.891630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.891630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.891630 (E_RNA) where: Base-Base interactions energy: -535.250 where: short stacking energy: -232.024 Base-Backbone interact. energy: 1.208 local terms energy: -225.849176 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -64.901 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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -711.583751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.583751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.583751 (E_RNA) where: Base-Base interactions energy: -488.412 where: short stacking energy: -190.267 Base-Backbone interact. energy: -1.022 local terms energy: -222.149796 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -43.657 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -721.268952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.268952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.268952 (E_RNA) where: Base-Base interactions energy: -494.980 where: short stacking energy: -201.871 Base-Backbone interact. energy: -0.463 local terms energy: -225.826007 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -674.814007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.814007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.814007 (E_RNA) where: Base-Base interactions energy: -469.869 where: short stacking energy: -193.019 Base-Backbone interact. energy: 0.481 local terms energy: -205.426535 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -670.725414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.725414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.725414 (E_RNA) where: Base-Base interactions energy: -478.160 where: short stacking energy: -199.836 Base-Backbone interact. energy: -0.515 local terms energy: -192.050565 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -200.596568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.596568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.596568 (E_RNA) where: Base-Base interactions energy: -64.276 where: short stacking energy: -39.547 Base-Backbone interact. energy: -1.440 local terms energy: -134.880776 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: 11.143 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: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -914.387827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.387827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.387827 (E_RNA) where: Base-Base interactions energy: -636.741 where: short stacking energy: -277.983 Base-Backbone interact. energy: -0.546 local terms energy: -277.100512 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -83.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -873.533011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.533011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.533011 (E_RNA) where: Base-Base interactions energy: -630.009 where: short stacking energy: -266.291 Base-Backbone interact. energy: 0.340 local terms energy: -243.863660 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -858.510119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.510119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.510119 (E_RNA) where: Base-Base interactions energy: -610.018 where: short stacking energy: -253.471 Base-Backbone interact. energy: -0.143 local terms energy: -248.349439 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -77.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -838.186597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.186597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.186597 (E_RNA) where: Base-Base interactions energy: -593.881 where: short stacking energy: -251.660 Base-Backbone interact. energy: -0.094 local terms energy: -244.211255 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -75.676 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -766.541830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.541830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.541830 (E_RNA) where: Base-Base interactions energy: -533.026 where: short stacking energy: -228.315 Base-Backbone interact. energy: -0.122 local terms energy: -233.393897 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -65.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -726.625849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.625849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.625849 (E_RNA) where: Base-Base interactions energy: -502.503 where: short stacking energy: -195.147 Base-Backbone interact. energy: -2.181 local terms energy: -221.941930 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -53.782 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -725.894542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.894542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.894542 (E_RNA) where: Base-Base interactions energy: -519.151 where: short stacking energy: -217.617 Base-Backbone interact. energy: -0.422 local terms energy: -206.321227 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -703.097374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.097374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.097374 (E_RNA) where: Base-Base interactions energy: -492.691 where: short stacking energy: -206.718 Base-Backbone interact. energy: -0.866 local terms energy: -209.540111 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -655.587441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.587441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.587441 (E_RNA) where: Base-Base interactions energy: -467.407 where: short stacking energy: -184.799 Base-Backbone interact. energy: -0.368 local terms energy: -187.812552 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -203.676770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.676770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.676770 (E_RNA) where: Base-Base interactions energy: -73.003 where: short stacking energy: -56.997 Base-Backbone interact. energy: -0.870 local terms energy: -129.804377 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: 6.375 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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -915.341804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.341804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.341804 (E_RNA) where: Base-Base interactions energy: -644.664 where: short stacking energy: -268.321 Base-Backbone interact. energy: -0.210 local terms energy: -270.467858 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -78.209 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: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -882.735052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.735052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.735052 (E_RNA) where: Base-Base interactions energy: -622.864 where: short stacking energy: -253.104 Base-Backbone interact. energy: 0.494 local terms energy: -260.365086 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -80.716 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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -862.172407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.172407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.172407 (E_RNA) where: Base-Base interactions energy: -603.383 where: short stacking energy: -248.166 Base-Backbone interact. energy: -0.883 local terms energy: -257.907326 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -74.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -828.933490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.933490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.933490 (E_RNA) where: Base-Base interactions energy: -576.538 where: short stacking energy: -244.933 Base-Backbone interact. energy: -0.144 local terms energy: -252.251937 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -75.643 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -750.419774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.419774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.419774 (E_RNA) where: Base-Base interactions energy: -510.950 where: short stacking energy: -225.052 Base-Backbone interact. energy: -1.542 local terms energy: -237.928288 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -62.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -735.765274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.765274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.765274 (E_RNA) where: Base-Base interactions energy: -494.219 where: short stacking energy: -221.415 Base-Backbone interact. energy: -1.713 local terms energy: -239.833808 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -63.538 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -731.872698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.872698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.872698 (E_RNA) where: Base-Base interactions energy: -494.375 where: short stacking energy: -217.491 Base-Backbone interact. energy: -1.101 local terms energy: -236.396874 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -63.858 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: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -683.366388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.366388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.366388 (E_RNA) where: Base-Base interactions energy: -469.177 where: short stacking energy: -190.238 Base-Backbone interact. energy: -0.289 local terms energy: -213.900898 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -663.821624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.821624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.821624 (E_RNA) where: Base-Base interactions energy: -468.933 where: short stacking energy: -202.550 Base-Backbone interact. energy: -1.478 local terms energy: -193.410644 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -215.335921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.335921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.335921 (E_RNA) where: Base-Base interactions energy: -93.182 where: short stacking energy: -67.218 Base-Backbone interact. energy: -2.039 local terms energy: -120.114637 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -897.957746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.957746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.957746 (E_RNA) where: Base-Base interactions energy: -634.166 where: short stacking energy: -261.981 Base-Backbone interact. energy: 1.021 local terms energy: -264.812383 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -75.146 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: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -894.253836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.253836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.253836 (E_RNA) where: Base-Base interactions energy: -642.033 where: short stacking energy: -273.139 Base-Backbone interact. energy: -0.734 local terms energy: -251.486285 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -889.834031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.834031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.834031 (E_RNA) where: Base-Base interactions energy: -627.494 where: short stacking energy: -265.351 Base-Backbone interact. energy: -0.413 local terms energy: -261.926512 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -78.177 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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -829.768337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.768337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.768337 (E_RNA) where: Base-Base interactions energy: -589.521 where: short stacking energy: -246.618 Base-Backbone interact. energy: -0.576 local terms energy: -239.670895 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -67.124 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: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -785.314551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.314551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.314551 (E_RNA) where: Base-Base interactions energy: -544.469 where: short stacking energy: -242.442 Base-Backbone interact. energy: -1.352 local terms energy: -239.493705 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -730.261553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.261553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.261553 (E_RNA) where: Base-Base interactions energy: -495.286 where: short stacking energy: -201.753 Base-Backbone interact. energy: -1.298 local terms energy: -233.678030 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -51.826 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -737.109262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.109262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.109262 (E_RNA) where: Base-Base interactions energy: -498.570 where: short stacking energy: -193.322 Base-Backbone interact. energy: -0.641 local terms energy: -237.898520 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -674.336526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.336526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.336526 (E_RNA) where: Base-Base interactions energy: -468.857 where: short stacking energy: -191.675 Base-Backbone interact. energy: -0.397 local terms energy: -205.083228 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -685.422570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.422570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.422570 (E_RNA) where: Base-Base interactions energy: -467.513 where: short stacking energy: -200.622 Base-Backbone interact. energy: -0.286 local terms energy: -217.623271 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -54.078 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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -200.103207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.103207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.103207 (E_RNA) where: Base-Base interactions energy: -70.844 where: short stacking energy: -58.952 Base-Backbone interact. energy: 2.675 local terms energy: -131.934039 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: 10.375 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: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -919.735255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.735255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.735255 (E_RNA) where: Base-Base interactions energy: -655.708 where: short stacking energy: -269.784 Base-Backbone interact. energy: 2.627 local terms energy: -266.654355 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -83.397 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -889.432945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.432945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.432945 (E_RNA) where: Base-Base interactions energy: -626.423 where: short stacking energy: -266.871 Base-Backbone interact. energy: -0.045 local terms energy: -262.964037 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -80.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -887.010091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.010091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.010091 (E_RNA) where: Base-Base interactions energy: -621.924 where: short stacking energy: -265.181 Base-Backbone interact. energy: -0.811 local terms energy: -264.275022 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -84.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -856.615941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.615941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.615941 (E_RNA) where: Base-Base interactions energy: -602.770 where: short stacking energy: -249.492 Base-Backbone interact. energy: -1.083 local terms energy: -252.762851 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -743.102471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.102471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.102471 (E_RNA) where: Base-Base interactions energy: -516.791 where: short stacking energy: -219.607 Base-Backbone interact. energy: 0.047 local terms energy: -226.359353 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -56.548 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -737.855110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.855110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.855110 (E_RNA) where: Base-Base interactions energy: -519.727 where: short stacking energy: -208.253 Base-Backbone interact. energy: -1.407 local terms energy: -216.721380 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -741.560286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.560286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.560286 (E_RNA) where: Base-Base interactions energy: -511.548 where: short stacking energy: -212.564 Base-Backbone interact. energy: -0.365 local terms energy: -229.648131 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -673.385731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.385731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.385731 (E_RNA) where: Base-Base interactions energy: -466.794 where: short stacking energy: -190.937 Base-Backbone interact. energy: 0.066 local terms energy: -206.658562 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -675.028093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.028093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.028093 (E_RNA) where: Base-Base interactions energy: -486.331 where: short stacking energy: -191.382 Base-Backbone interact. energy: 1.163 local terms energy: -189.860247 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -52.814 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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -244.243423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.243423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.243423 (E_RNA) where: Base-Base interactions energy: -97.626 where: short stacking energy: -67.858 Base-Backbone interact. energy: -1.203 local terms energy: -145.413696 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -930.430120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.430120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.430120 (E_RNA) where: Base-Base interactions energy: -657.264 where: short stacking energy: -283.545 Base-Backbone interact. energy: -0.345 local terms energy: -272.820492 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -86.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -895.326306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.326306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.326306 (E_RNA) where: Base-Base interactions energy: -631.378 where: short stacking energy: -270.997 Base-Backbone interact. energy: -0.344 local terms energy: -263.605103 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -76.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -874.773945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.773945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.773945 (E_RNA) where: Base-Base interactions energy: -611.889 where: short stacking energy: -260.512 Base-Backbone interact. energy: 0.065 local terms energy: -262.949121 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -75.718 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: 266 Temperature: 1.050000 Total energy: -839.777996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.777996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.777996 (E_RNA) where: Base-Base interactions energy: -596.334 where: short stacking energy: -250.122 Base-Backbone interact. energy: -0.126 local terms energy: -243.317994 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -733.638096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.638096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.638096 (E_RNA) where: Base-Base interactions energy: -500.007 where: short stacking energy: -203.317 Base-Backbone interact. energy: 1.471 local terms energy: -235.101137 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -57.563 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -731.603765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.603765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.603765 (E_RNA) where: Base-Base interactions energy: -503.168 where: short stacking energy: -207.330 Base-Backbone interact. energy: -0.349 local terms energy: -228.086666 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -737.434049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.434049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.434049 (E_RNA) where: Base-Base interactions energy: -515.840 where: short stacking energy: -225.919 Base-Backbone interact. energy: 1.533 local terms energy: -223.127245 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -68.157 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -676.945448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.945448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.945448 (E_RNA) where: Base-Base interactions energy: -473.108 where: short stacking energy: -182.735 Base-Backbone interact. energy: -0.552 local terms energy: -203.285242 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -690.921007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.921007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.921007 (E_RNA) where: Base-Base interactions energy: -482.388 where: short stacking energy: -205.899 Base-Backbone interact. energy: -0.184 local terms energy: -208.348866 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -54.634 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: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -213.906987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.906987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.906987 (E_RNA) where: Base-Base interactions energy: -92.170 where: short stacking energy: -58.675 Base-Backbone interact. energy: 2.286 local terms energy: -124.023620 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: 5.256 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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -906.933126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.933126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.933126 (E_RNA) where: Base-Base interactions energy: -632.576 where: short stacking energy: -276.799 Base-Backbone interact. energy: 0.005 local terms energy: -274.361309 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -81.196 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -876.982623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.982623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.982623 (E_RNA) where: Base-Base interactions energy: -614.638 where: short stacking energy: -266.407 Base-Backbone interact. energy: -0.241 local terms energy: -262.103325 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -78.335 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: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -879.710557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.710557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.710557 (E_RNA) where: Base-Base interactions energy: -608.955 where: short stacking energy: -261.270 Base-Backbone interact. energy: 0.377 local terms energy: -271.132073 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -866.944861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.944861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.944861 (E_RNA) where: Base-Base interactions energy: -619.960 where: short stacking energy: -256.642 Base-Backbone interact. energy: -0.031 local terms energy: -246.953841 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -74.008 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -737.888557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.888557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.888557 (E_RNA) where: Base-Base interactions energy: -507.178 where: short stacking energy: -210.988 Base-Backbone interact. energy: -0.911 local terms energy: -229.799299 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -735.633925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.633925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.633925 (E_RNA) where: Base-Base interactions energy: -510.554 where: short stacking energy: -210.947 Base-Backbone interact. energy: 2.169 local terms energy: -227.248921 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -58.215 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: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -715.344376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.344376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.344376 (E_RNA) where: Base-Base interactions energy: -497.255 where: short stacking energy: -217.817 Base-Backbone interact. energy: -1.046 local terms energy: -217.043375 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -666.561198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.561198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.561198 (E_RNA) where: Base-Base interactions energy: -470.618 where: short stacking energy: -192.271 Base-Backbone interact. energy: -0.227 local terms energy: -195.716240 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -637.235488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.235488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.235488 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -166.904 Base-Backbone interact. energy: -1.172 local terms energy: -200.774467 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -41.197 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -191.324409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.324409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.324409 (E_RNA) where: Base-Base interactions energy: -71.875 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.979 local terms energy: -118.470455 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: 7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -906.230986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.230986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.230986 (E_RNA) where: Base-Base interactions energy: -637.541 where: short stacking energy: -272.941 Base-Backbone interact. energy: -0.135 local terms energy: -268.555597 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -76.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -883.638761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.638761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.638761 (E_RNA) where: Base-Base interactions energy: -628.346 where: short stacking energy: -270.042 Base-Backbone interact. energy: -0.007 local terms energy: -255.285834 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -80.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -884.834877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.834877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.834877 (E_RNA) where: Base-Base interactions energy: -622.929 where: short stacking energy: -270.794 Base-Backbone interact. energy: -1.070 local terms energy: -260.835452 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -80.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -847.283582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.283582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.283582 (E_RNA) where: Base-Base interactions energy: -601.120 where: short stacking energy: -243.089 Base-Backbone interact. energy: 1.376 local terms energy: -247.539857 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -759.866227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.866227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.866227 (E_RNA) where: Base-Base interactions energy: -532.688 where: short stacking energy: -223.382 Base-Backbone interact. energy: 1.493 local terms energy: -228.671447 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -60.981 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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -722.252552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.252552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.252552 (E_RNA) where: Base-Base interactions energy: -494.459 where: short stacking energy: -209.958 Base-Backbone interact. energy: -0.568 local terms energy: -227.225658 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -56.698 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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -701.816565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.816565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.816565 (E_RNA) where: Base-Base interactions energy: -485.273 where: short stacking energy: -211.314 Base-Backbone interact. energy: 0.843 local terms energy: -217.386309 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -683.183500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.183500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.183500 (E_RNA) where: Base-Base interactions energy: -482.968 where: short stacking energy: -200.142 Base-Backbone interact. energy: -1.201 local terms energy: -199.014642 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -47.244 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -648.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.164662 (E_RNA) where: Base-Base interactions energy: -455.222 where: short stacking energy: -182.940 Base-Backbone interact. energy: 0.815 local terms energy: -193.757085 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -200.985915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.985915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.985915 (E_RNA) where: Base-Base interactions energy: -50.675 where: short stacking energy: -34.624 Base-Backbone interact. energy: 0.201 local terms energy: -150.511692 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: 1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -925.283894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.283894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.283894 (E_RNA) where: Base-Base interactions energy: -643.301 where: short stacking energy: -279.725 Base-Backbone interact. energy: -0.442 local terms energy: -281.540434 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -85.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -890.200330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.200330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.200330 (E_RNA) where: Base-Base interactions energy: -633.108 where: short stacking energy: -279.328 Base-Backbone interact. energy: -0.403 local terms energy: -256.689020 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -77.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -854.490391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.490391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.490391 (E_RNA) where: Base-Base interactions energy: -608.846 where: short stacking energy: -253.561 Base-Backbone interact. energy: -0.553 local terms energy: -245.091071 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -73.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -850.213311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.213311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.213311 (E_RNA) where: Base-Base interactions energy: -600.998 where: short stacking energy: -260.175 Base-Backbone interact. energy: -0.523 local terms energy: -248.692542 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -75.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -774.632171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.632171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.632171 (E_RNA) where: Base-Base interactions energy: -532.189 where: short stacking energy: -225.049 Base-Backbone interact. energy: -0.083 local terms energy: -242.360662 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -720.148433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.148433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.148433 (E_RNA) where: Base-Base interactions energy: -488.223 where: short stacking energy: -212.096 Base-Backbone interact. energy: -0.401 local terms energy: -231.524549 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -704.373009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.373009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.373009 (E_RNA) where: Base-Base interactions energy: -493.216 where: short stacking energy: -212.427 Base-Backbone interact. energy: 1.033 local terms energy: -212.190271 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -56.250 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -679.682224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.682224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.682224 (E_RNA) where: Base-Base interactions energy: -471.032 where: short stacking energy: -200.068 Base-Backbone interact. energy: -0.561 local terms energy: -208.089159 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -683.256020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.256020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.256020 (E_RNA) where: Base-Base interactions energy: -472.994 where: short stacking energy: -191.618 Base-Backbone interact. energy: -1.445 local terms energy: -208.816858 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -206.831633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.831633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.831633 (E_RNA) where: Base-Base interactions energy: -68.915 where: short stacking energy: -32.534 Base-Backbone interact. energy: -0.807 local terms energy: -137.109276 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: 7.622 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -912.320224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.320224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.320224 (E_RNA) where: Base-Base interactions energy: -649.799 where: short stacking energy: -280.893 Base-Backbone interact. energy: -0.044 local terms energy: -262.476937 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -79.863 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -899.167195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.167195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.167195 (E_RNA) where: Base-Base interactions energy: -630.726 where: short stacking energy: -266.107 Base-Backbone interact. energy: -0.211 local terms energy: -268.230337 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -77.629 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: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -855.510842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.510842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.510842 (E_RNA) where: Base-Base interactions energy: -597.476 where: short stacking energy: -253.931 Base-Backbone interact. energy: -0.194 local terms energy: -257.841203 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -865.014211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.014211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.014211 (E_RNA) where: Base-Base interactions energy: -610.069 where: short stacking energy: -258.029 Base-Backbone interact. energy: -0.134 local terms energy: -254.811565 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -72.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -766.507206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.507206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.507206 (E_RNA) where: Base-Base interactions energy: -546.464 where: short stacking energy: -227.417 Base-Backbone interact. energy: -1.062 local terms energy: -218.981382 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -59.813 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -726.173474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.173474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.173474 (E_RNA) where: Base-Base interactions energy: -499.351 where: short stacking energy: -208.394 Base-Backbone interact. energy: -0.181 local terms energy: -226.641527 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -707.075425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.075425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.075425 (E_RNA) where: Base-Base interactions energy: -507.308 where: short stacking energy: -207.450 Base-Backbone interact. energy: 1.001 local terms energy: -200.767842 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -60.363 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -705.017577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.017577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.017577 (E_RNA) where: Base-Base interactions energy: -488.565 where: short stacking energy: -202.988 Base-Backbone interact. energy: -0.178 local terms energy: -216.274852 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -683.244375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.244375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.244375 (E_RNA) where: Base-Base interactions energy: -469.055 where: short stacking energy: -189.021 Base-Backbone interact. energy: -0.532 local terms energy: -213.657636 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -56.728 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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -200.785772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.785772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.785772 (E_RNA) where: Base-Base interactions energy: -73.531 where: short stacking energy: -65.676 Base-Backbone interact. energy: -2.437 local terms energy: -124.817930 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: 3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -926.873548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.873548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.873548 (E_RNA) where: Base-Base interactions energy: -645.769 where: short stacking energy: -277.763 Base-Backbone interact. energy: -0.802 local terms energy: -280.302227 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -82.289 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -907.412717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.412717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.412717 (E_RNA) where: Base-Base interactions energy: -639.228 where: short stacking energy: -280.305 Base-Backbone interact. energy: -0.012 local terms energy: -268.172329 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -86.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -868.453214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.453214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.453214 (E_RNA) where: Base-Base interactions energy: -620.987 where: short stacking energy: -254.515 Base-Backbone interact. energy: -0.486 local terms energy: -246.980113 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -70.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -855.315224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.315224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.315224 (E_RNA) where: Base-Base interactions energy: -612.189 where: short stacking energy: -253.220 Base-Backbone interact. energy: -1.229 local terms energy: -241.897340 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -73.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -750.780869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.780869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.780869 (E_RNA) where: Base-Base interactions energy: -529.061 where: short stacking energy: -210.523 Base-Backbone interact. energy: -0.231 local terms energy: -221.489182 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -55.642 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -729.771823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.771823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.771823 (E_RNA) where: Base-Base interactions energy: -508.409 where: short stacking energy: -200.144 Base-Backbone interact. energy: -0.323 local terms energy: -221.039747 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -57.003 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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -706.739283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.739283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.739283 (E_RNA) where: Base-Base interactions energy: -496.558 where: short stacking energy: -209.359 Base-Backbone interact. energy: -0.346 local terms energy: -209.834768 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -54.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -682.359088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.359088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.359088 (E_RNA) where: Base-Base interactions energy: -472.936 where: short stacking energy: -195.777 Base-Backbone interact. energy: -0.588 local terms energy: -208.835375 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -55.956 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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -693.004683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.004683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.004683 (E_RNA) where: Base-Base interactions energy: -478.570 where: short stacking energy: -208.691 Base-Backbone interact. energy: 1.644 local terms energy: -216.078389 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -55.072 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: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -189.928695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.928695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.928695 (E_RNA) where: Base-Base interactions energy: -69.175 where: short stacking energy: -55.046 Base-Backbone interact. energy: 0.841 local terms energy: -121.594634 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: 9.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -931.984369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.984369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.984369 (E_RNA) where: Base-Base interactions energy: -651.437 where: short stacking energy: -280.648 Base-Backbone interact. energy: -0.582 local terms energy: -279.965028 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -86.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -902.919615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.919615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.919615 (E_RNA) where: Base-Base interactions energy: -627.410 where: short stacking energy: -273.067 Base-Backbone interact. energy: -0.528 local terms energy: -274.981760 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -85.358 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -880.141222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.141222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.141222 (E_RNA) where: Base-Base interactions energy: -619.127 where: short stacking energy: -271.008 Base-Backbone interact. energy: -0.164 local terms energy: -260.850109 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -76.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -850.962274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.962274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.962274 (E_RNA) where: Base-Base interactions energy: -599.172 where: short stacking energy: -251.628 Base-Backbone interact. energy: -0.393 local terms energy: -251.397734 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -85.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -796.160162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.160162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.160162 (E_RNA) where: Base-Base interactions energy: -553.102 where: short stacking energy: -239.465 Base-Backbone interact. energy: 0.062 local terms energy: -243.120717 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -70.180 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: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -728.107157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.107157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.107157 (E_RNA) where: Base-Base interactions energy: -505.068 where: short stacking energy: -234.766 Base-Backbone interact. energy: -1.025 local terms energy: -222.014750 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -69.056 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: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -690.398617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.398617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.398617 (E_RNA) where: Base-Base interactions energy: -481.207 where: short stacking energy: -202.001 Base-Backbone interact. energy: 1.200 local terms energy: -210.390788 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -56.036 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: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -697.733451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.733451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.733451 (E_RNA) where: Base-Base interactions energy: -476.584 where: short stacking energy: -203.119 Base-Backbone interact. energy: -1.195 local terms energy: -219.954365 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -58.837 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -695.449650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.449650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.449650 (E_RNA) where: Base-Base interactions energy: -482.845 where: short stacking energy: -204.902 Base-Backbone interact. energy: -0.849 local terms energy: -211.755677 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -204.629199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.629199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.629199 (E_RNA) where: Base-Base interactions energy: -78.755 where: short stacking energy: -50.392 Base-Backbone interact. energy: -2.933 local terms energy: -122.941434 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -934.983025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.983025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.983025 (E_RNA) where: Base-Base interactions energy: -657.432 where: short stacking energy: -276.341 Base-Backbone interact. energy: -0.092 local terms energy: -277.459501 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -80.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -899.482574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.482574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.482574 (E_RNA) where: Base-Base interactions energy: -639.499 where: short stacking energy: -278.876 Base-Backbone interact. energy: -0.220 local terms energy: -259.763724 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -87.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -892.890929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.890929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.890929 (E_RNA) where: Base-Base interactions energy: -623.734 where: short stacking energy: -258.029 Base-Backbone interact. energy: -0.524 local terms energy: -268.632993 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -798.875434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.875434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.875434 (E_RNA) where: Base-Base interactions energy: -546.601 where: short stacking energy: -236.261 Base-Backbone interact. energy: -0.084 local terms energy: -252.190507 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -72.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -845.336602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.336602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.336602 (E_RNA) where: Base-Base interactions energy: -592.512 where: short stacking energy: -246.345 Base-Backbone interact. energy: -0.343 local terms energy: -252.482153 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -72.466 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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -728.763450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.763450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.763450 (E_RNA) where: Base-Base interactions energy: -497.181 where: short stacking energy: -211.867 Base-Backbone interact. energy: -0.610 local terms energy: -230.972793 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -59.895 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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -703.571276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.571276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.571276 (E_RNA) where: Base-Base interactions energy: -488.414 where: short stacking energy: -200.082 Base-Backbone interact. energy: -0.819 local terms energy: -214.338290 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -57.928 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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -703.217243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.217243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.217243 (E_RNA) where: Base-Base interactions energy: -479.623 where: short stacking energy: -205.818 Base-Backbone interact. energy: -0.458 local terms energy: -223.136189 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -57.404 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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -695.623585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.623585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.623585 (E_RNA) where: Base-Base interactions energy: -485.581 where: short stacking energy: -197.370 Base-Backbone interact. energy: -0.372 local terms energy: -209.670446 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -56.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -201.129952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.129952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.129952 (E_RNA) where: Base-Base interactions energy: -77.579 where: short stacking energy: -68.373 Base-Backbone interact. energy: -1.047 local terms energy: -122.504794 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -912.083108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.083108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.083108 (E_RNA) where: Base-Base interactions energy: -647.250 where: short stacking energy: -284.474 Base-Backbone interact. energy: -0.007 local terms energy: -264.825815 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -84.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -877.933898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.933898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.933898 (E_RNA) where: Base-Base interactions energy: -610.479 where: short stacking energy: -252.608 Base-Backbone interact. energy: -0.078 local terms energy: -267.377105 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -75.187 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -881.055482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.055482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.055482 (E_RNA) where: Base-Base interactions energy: -623.120 where: short stacking energy: -259.114 Base-Backbone interact. energy: -1.749 local terms energy: -256.186532 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -75.386 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: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -790.137094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.137094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.137094 (E_RNA) where: Base-Base interactions energy: -536.739 where: short stacking energy: -237.466 Base-Backbone interact. energy: -0.183 local terms energy: -253.215626 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -70.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -837.217578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.217578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.217578 (E_RNA) where: Base-Base interactions energy: -587.921 where: short stacking energy: -251.370 Base-Backbone interact. energy: -0.791 local terms energy: -248.505617 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -723.733552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.733552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.733552 (E_RNA) where: Base-Base interactions energy: -503.911 where: short stacking energy: -206.303 Base-Backbone interact. energy: -0.124 local terms energy: -219.697983 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -58.413 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: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -705.878597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.878597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.878597 (E_RNA) where: Base-Base interactions energy: -500.304 where: short stacking energy: -214.560 Base-Backbone interact. energy: 0.150 local terms energy: -205.724938 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -51.990 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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -705.187844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.187844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.187844 (E_RNA) where: Base-Base interactions energy: -501.985 where: short stacking energy: -202.038 Base-Backbone interact. energy: 1.382 local terms energy: -204.584249 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -681.926459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.926459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.926459 (E_RNA) where: Base-Base interactions energy: -476.026 where: short stacking energy: -209.664 Base-Backbone interact. energy: 0.209 local terms energy: -206.109945 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -57.724 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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -201.958586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.958586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.958586 (E_RNA) where: Base-Base interactions energy: -73.074 where: short stacking energy: -68.550 Base-Backbone interact. energy: 0.015 local terms energy: -128.899579 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: 6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -924.271119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.271119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.271119 (E_RNA) where: Base-Base interactions energy: -660.321 where: short stacking energy: -291.722 Base-Backbone interact. energy: -0.086 local terms energy: -263.863786 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -82.354 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -891.745967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.745967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.745967 (E_RNA) where: Base-Base interactions energy: -611.875 where: short stacking energy: -264.893 Base-Backbone interact. energy: -0.090 local terms energy: -279.781282 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -84.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -872.197128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.197128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.197128 (E_RNA) where: Base-Base interactions energy: -600.523 where: short stacking energy: -258.172 Base-Backbone interact. energy: -0.047 local terms energy: -271.626980 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -83.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -829.675683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.675683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.675683 (E_RNA) where: Base-Base interactions energy: -597.712 where: short stacking energy: -236.630 Base-Backbone interact. energy: -0.132 local terms energy: -231.831277 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -66.478 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: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -761.123832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.123832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.123832 (E_RNA) where: Base-Base interactions energy: -544.015 where: short stacking energy: -234.700 Base-Backbone interact. energy: -0.268 local terms energy: -216.840810 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -743.759806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.759806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.759806 (E_RNA) where: Base-Base interactions energy: -510.368 where: short stacking energy: -214.702 Base-Backbone interact. energy: 1.249 local terms energy: -234.641160 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -62.648 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -738.705006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.705006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.705006 (E_RNA) where: Base-Base interactions energy: -513.688 where: short stacking energy: -199.942 Base-Backbone interact. energy: -1.453 local terms energy: -223.563372 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -690.247721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.247721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.247721 (E_RNA) where: Base-Base interactions energy: -488.238 where: short stacking energy: -203.227 Base-Backbone interact. energy: 1.695 local terms energy: -203.705132 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -665.314408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.314408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.314408 (E_RNA) where: Base-Base interactions energy: -470.002 where: short stacking energy: -196.407 Base-Backbone interact. energy: 0.369 local terms energy: -195.682238 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -54.878 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -221.819722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.819722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.819722 (E_RNA) where: Base-Base interactions energy: -75.566 where: short stacking energy: -70.670 Base-Backbone interact. energy: 0.188 local terms energy: -146.441282 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -2.522 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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -918.537535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.537535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.537535 (E_RNA) where: Base-Base interactions energy: -642.155 where: short stacking energy: -267.796 Base-Backbone interact. energy: 0.306 local terms energy: -276.688016 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -76.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -887.833618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.833618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.833618 (E_RNA) where: Base-Base interactions energy: -618.468 where: short stacking energy: -261.611 Base-Backbone interact. energy: -0.039 local terms energy: -269.326427 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -83.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -881.721295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.721295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.721295 (E_RNA) where: Base-Base interactions energy: -614.098 where: short stacking energy: -262.468 Base-Backbone interact. energy: -1.444 local terms energy: -266.179389 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -81.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -840.857357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.857357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.857357 (E_RNA) where: Base-Base interactions energy: -586.739 where: short stacking energy: -246.189 Base-Backbone interact. energy: 0.481 local terms energy: -254.599017 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -72.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -745.377842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.377842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.377842 (E_RNA) where: Base-Base interactions energy: -513.631 where: short stacking energy: -210.064 Base-Backbone interact. energy: -0.676 local terms energy: -231.070490 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -728.816589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.816589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.816589 (E_RNA) where: Base-Base interactions energy: -496.094 where: short stacking energy: -214.267 Base-Backbone interact. energy: -0.814 local terms energy: -231.908345 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -60.595 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: 276 Temperature: 1.200000 Total energy: -716.162501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.162501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.162501 (E_RNA) where: Base-Base interactions energy: -490.080 where: short stacking energy: -198.443 Base-Backbone interact. energy: -0.151 local terms energy: -225.931931 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -50.517 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: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -697.073352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.073352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.073352 (E_RNA) where: Base-Base interactions energy: -490.175 where: short stacking energy: -202.395 Base-Backbone interact. energy: -0.547 local terms energy: -206.351015 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -678.624598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.624598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.624598 (E_RNA) where: Base-Base interactions energy: -482.246 where: short stacking energy: -202.650 Base-Backbone interact. energy: -0.603 local terms energy: -195.775800 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -200.052780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.052780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.052780 (E_RNA) where: Base-Base interactions energy: -63.372 where: short stacking energy: -50.803 Base-Backbone interact. energy: 3.532 local terms energy: -140.212609 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: 6.339 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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -919.491817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.491817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.491817 (E_RNA) where: Base-Base interactions energy: -649.174 where: short stacking energy: -283.027 Base-Backbone interact. energy: -0.623 local terms energy: -269.694636 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -82.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -905.601150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.601150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.601150 (E_RNA) where: Base-Base interactions energy: -624.765 where: short stacking energy: -260.564 Base-Backbone interact. energy: -0.518 local terms energy: -280.318626 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -77.452 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -880.078774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.078774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.078774 (E_RNA) where: Base-Base interactions energy: -621.128 where: short stacking energy: -263.286 Base-Backbone interact. energy: -0.072 local terms energy: -258.878369 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -83.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -865.847943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.847943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.847943 (E_RNA) where: Base-Base interactions energy: -615.480 where: short stacking energy: -254.396 Base-Backbone interact. energy: -0.854 local terms energy: -249.513357 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -751.431243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.431243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.431243 (E_RNA) where: Base-Base interactions energy: -514.059 where: short stacking energy: -220.307 Base-Backbone interact. energy: 0.079 local terms energy: -237.451135 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -741.033775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.033775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.033775 (E_RNA) where: Base-Base interactions energy: -512.453 where: short stacking energy: -217.536 Base-Backbone interact. energy: -0.273 local terms energy: -228.308042 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -692.720280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.720280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.720280 (E_RNA) where: Base-Base interactions energy: -492.629 where: short stacking energy: -198.205 Base-Backbone interact. energy: -0.206 local terms energy: -199.885472 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -47.150 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -710.354111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.354111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.354111 (E_RNA) where: Base-Base interactions energy: -489.953 where: short stacking energy: -207.120 Base-Backbone interact. energy: -0.525 local terms energy: -219.875848 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -58.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -697.059743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.059743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.059743 (E_RNA) where: Base-Base interactions energy: -493.985 where: short stacking energy: -206.950 Base-Backbone interact. energy: 5.978 local terms energy: -209.052990 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -213.323680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.323680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.323680 (E_RNA) where: Base-Base interactions energy: -72.909 where: short stacking energy: -71.727 Base-Backbone interact. energy: 1.356 local terms energy: -141.770210 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -914.266603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.266603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.266603 (E_RNA) where: Base-Base interactions energy: -647.643 where: short stacking energy: -275.888 Base-Backbone interact. energy: -0.168 local terms energy: -266.455526 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -82.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -931.830691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.830691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.830691 (E_RNA) where: Base-Base interactions energy: -655.686 where: short stacking energy: -287.870 Base-Backbone interact. energy: -1.625 local terms energy: -274.519686 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -82.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -871.933253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.933253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.933253 (E_RNA) where: Base-Base interactions energy: -605.990 where: short stacking energy: -248.426 Base-Backbone interact. energy: 0.110 local terms energy: -266.054121 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -74.862 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -849.211759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.211759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.211759 (E_RNA) where: Base-Base interactions energy: -578.709 where: short stacking energy: -231.039 Base-Backbone interact. energy: -1.048 local terms energy: -269.454816 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -74.405 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -763.419808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.419808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.419808 (E_RNA) where: Base-Base interactions energy: -528.318 where: short stacking energy: -232.532 Base-Backbone interact. energy: 0.855 local terms energy: -235.956175 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -736.916194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.916194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.916194 (E_RNA) where: Base-Base interactions energy: -506.145 where: short stacking energy: -216.822 Base-Backbone interact. energy: -1.188 local terms energy: -229.583192 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -697.794296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.794296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.794296 (E_RNA) where: Base-Base interactions energy: -488.025 where: short stacking energy: -203.517 Base-Backbone interact. energy: 0.411 local terms energy: -210.180110 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -55.504 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -714.455782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.455782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.455782 (E_RNA) where: Base-Base interactions energy: -478.380 where: short stacking energy: -198.109 Base-Backbone interact. energy: -0.220 local terms energy: -235.856044 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -689.986103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.986103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.986103 (E_RNA) where: Base-Base interactions energy: -486.776 where: short stacking energy: -195.199 Base-Backbone interact. energy: 2.041 local terms energy: -205.250858 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -217.096139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.096139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.096139 (E_RNA) where: Base-Base interactions energy: -81.531 where: short stacking energy: -57.375 Base-Backbone interact. energy: 0.132 local terms energy: -135.697473 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: 3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -916.661437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.661437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.661437 (E_RNA) where: Base-Base interactions energy: -653.726 where: short stacking energy: -278.981 Base-Backbone interact. energy: -0.450 local terms energy: -262.485604 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -77.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -894.310608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.310608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.310608 (E_RNA) where: Base-Base interactions energy: -631.508 where: short stacking energy: -271.876 Base-Backbone interact. energy: -1.108 local terms energy: -261.694984 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -81.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -844.716714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.716714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.716714 (E_RNA) where: Base-Base interactions energy: -593.356 where: short stacking energy: -257.281 Base-Backbone interact. energy: -0.048 local terms energy: -251.312369 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -72.268 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -846.762272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.762272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.762272 (E_RNA) where: Base-Base interactions energy: -588.916 where: short stacking energy: -250.345 Base-Backbone interact. energy: -0.540 local terms energy: -257.306092 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -74.778 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -745.818380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.818380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.818380 (E_RNA) where: Base-Base interactions energy: -527.282 where: short stacking energy: -231.409 Base-Backbone interact. energy: -0.587 local terms energy: -217.948977 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -74.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -745.946407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.946407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.946407 (E_RNA) where: Base-Base interactions energy: -512.426 where: short stacking energy: -215.134 Base-Backbone interact. energy: -0.492 local terms energy: -233.028636 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -62.806 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -729.029241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.029241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.029241 (E_RNA) where: Base-Base interactions energy: -500.656 where: short stacking energy: -207.177 Base-Backbone interact. energy: 0.559 local terms energy: -228.931990 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -55.123 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: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -670.314538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.314538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.314538 (E_RNA) where: Base-Base interactions energy: -470.368 where: short stacking energy: -193.142 Base-Backbone interact. energy: -0.241 local terms energy: -199.704998 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -678.273524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.273524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.273524 (E_RNA) where: Base-Base interactions energy: -477.149 where: short stacking energy: -201.892 Base-Backbone interact. energy: -0.826 local terms energy: -200.298294 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -57.604 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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -241.506248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.506248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.506248 (E_RNA) where: Base-Base interactions energy: -105.587 where: short stacking energy: -60.432 Base-Backbone interact. energy: -0.563 local terms energy: -135.356485 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: 9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -924.718205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.718205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.718205 (E_RNA) where: Base-Base interactions energy: -651.159 where: short stacking energy: -282.924 Base-Backbone interact. energy: -0.002 local terms energy: -273.557489 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -83.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -870.706680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.706680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.706680 (E_RNA) where: Base-Base interactions energy: -611.978 where: short stacking energy: -251.515 Base-Backbone interact. energy: -0.793 local terms energy: -257.935573 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -849.197784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.197784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.197784 (E_RNA) where: Base-Base interactions energy: -601.194 where: short stacking energy: -246.878 Base-Backbone interact. energy: -0.748 local terms energy: -247.255898 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -70.677 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -854.888261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.888261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.888261 (E_RNA) where: Base-Base interactions energy: -603.660 where: short stacking energy: -258.663 Base-Backbone interact. energy: -0.104 local terms energy: -251.125022 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -73.686 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -766.554196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.554196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.554196 (E_RNA) where: Base-Base interactions energy: -537.433 where: short stacking energy: -228.609 Base-Backbone interact. energy: -0.355 local terms energy: -228.765711 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -737.545784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.545784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.545784 (E_RNA) where: Base-Base interactions energy: -515.675 where: short stacking energy: -213.088 Base-Backbone interact. energy: 0.579 local terms energy: -222.449599 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -57.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -713.806557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.806557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.806557 (E_RNA) where: Base-Base interactions energy: -506.945 where: short stacking energy: -206.891 Base-Backbone interact. energy: 0.433 local terms energy: -207.294722 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -56.011 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: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -650.692964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.692964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.692964 (E_RNA) where: Base-Base interactions energy: -457.273 where: short stacking energy: -195.425 Base-Backbone interact. energy: 1.078 local terms energy: -194.497083 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -52.828 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: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -644.839733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.839733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.839733 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -178.087 Base-Backbone interact. energy: 1.076 local terms energy: -207.723877 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -225.123991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.123991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.123991 (E_RNA) where: Base-Base interactions energy: -106.964 where: short stacking energy: -73.768 Base-Backbone interact. energy: -0.486 local terms energy: -117.674299 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: 0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -913.862059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.862059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.862059 (E_RNA) where: Base-Base interactions energy: -646.543 where: short stacking energy: -272.619 Base-Backbone interact. energy: -0.388 local terms energy: -266.930892 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -80.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -897.264124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.264124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.264124 (E_RNA) where: Base-Base interactions energy: -627.841 where: short stacking energy: -262.353 Base-Backbone interact. energy: -1.012 local terms energy: -268.411733 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -76.366 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: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -866.835355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.835355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.835355 (E_RNA) where: Base-Base interactions energy: -593.878 where: short stacking energy: -251.881 Base-Backbone interact. energy: -0.016 local terms energy: -272.940764 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -79.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -831.416966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.416966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.416966 (E_RNA) where: Base-Base interactions energy: -593.474 where: short stacking energy: -241.847 Base-Backbone interact. energy: -0.323 local terms energy: -237.620104 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -67.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -770.428119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.428119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.428119 (E_RNA) where: Base-Base interactions energy: -545.908 where: short stacking energy: -224.981 Base-Backbone interact. energy: -0.158 local terms energy: -224.362136 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -65.015 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -740.800450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.800450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.800450 (E_RNA) where: Base-Base interactions energy: -519.705 where: short stacking energy: -227.168 Base-Backbone interact. energy: -0.660 local terms energy: -220.435247 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -697.734801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.734801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.734801 (E_RNA) where: Base-Base interactions energy: -499.882 where: short stacking energy: -215.989 Base-Backbone interact. energy: -1.524 local terms energy: -196.328776 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -661.830142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.830142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.830142 (E_RNA) where: Base-Base interactions energy: -453.727 where: short stacking energy: -178.856 Base-Backbone interact. energy: -0.666 local terms energy: -207.436959 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -694.894604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.894604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.894604 (E_RNA) where: Base-Base interactions energy: -486.669 where: short stacking energy: -187.068 Base-Backbone interact. energy: -0.220 local terms energy: -208.005653 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -197.531419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.531419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.531419 (E_RNA) where: Base-Base interactions energy: -65.160 where: short stacking energy: -55.307 Base-Backbone interact. energy: 0.963 local terms energy: -133.334448 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: 10.233 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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -913.107014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.107014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.107014 (E_RNA) where: Base-Base interactions energy: -636.628 where: short stacking energy: -268.194 Base-Backbone interact. energy: 0.730 local terms energy: -277.209200 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -79.688 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -876.432212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.432212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.432212 (E_RNA) where: Base-Base interactions energy: -622.085 where: short stacking energy: -261.413 Base-Backbone interact. energy: -0.196 local terms energy: -254.150970 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -74.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -890.565294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.565294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.565294 (E_RNA) where: Base-Base interactions energy: -618.568 where: short stacking energy: -266.697 Base-Backbone interact. energy: -0.121 local terms energy: -271.875974 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -86.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -824.186422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.186422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.186422 (E_RNA) where: Base-Base interactions energy: -586.313 where: short stacking energy: -238.925 Base-Backbone interact. energy: 0.034 local terms energy: -237.907188 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -71.124 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -774.536662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.536662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.536662 (E_RNA) where: Base-Base interactions energy: -537.873 where: short stacking energy: -222.296 Base-Backbone interact. energy: -0.924 local terms energy: -235.739597 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -62.947 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: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -725.207089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.207089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.207089 (E_RNA) where: Base-Base interactions energy: -495.346 where: short stacking energy: -204.755 Base-Backbone interact. energy: -0.217 local terms energy: -229.643614 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -54.694 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -695.682275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.682275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.682275 (E_RNA) where: Base-Base interactions energy: -485.280 where: short stacking energy: -199.785 Base-Backbone interact. energy: -1.332 local terms energy: -209.070311 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -661.371049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.371049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.371049 (E_RNA) where: Base-Base interactions energy: -462.508 where: short stacking energy: -194.301 Base-Backbone interact. energy: 1.018 local terms energy: -199.880947 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -45.809 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -663.894294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.894294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.894294 (E_RNA) where: Base-Base interactions energy: -457.589 where: short stacking energy: -180.815 Base-Backbone interact. energy: -0.323 local terms energy: -205.982795 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -208.062250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.062250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.062250 (E_RNA) where: Base-Base interactions energy: -71.056 where: short stacking energy: -51.872 Base-Backbone interact. energy: -0.144 local terms energy: -136.861969 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: 4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -916.691063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.691063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.691063 (E_RNA) where: Base-Base interactions energy: -632.085 where: short stacking energy: -280.048 Base-Backbone interact. energy: 1.589 local terms energy: -286.194930 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -85.553 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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -905.697315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.697315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.697315 (E_RNA) where: Base-Base interactions energy: -629.659 where: short stacking energy: -277.477 Base-Backbone interact. energy: -0.386 local terms energy: -275.651998 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -82.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -857.045388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.045388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.045388 (E_RNA) where: Base-Base interactions energy: -588.973 where: short stacking energy: -239.507 Base-Backbone interact. energy: -0.496 local terms energy: -267.576397 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -850.527649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.527649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.527649 (E_RNA) where: Base-Base interactions energy: -605.811 where: short stacking energy: -252.378 Base-Backbone interact. energy: -0.807 local terms energy: -243.909042 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -79.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -778.332023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.332023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.332023 (E_RNA) where: Base-Base interactions energy: -528.895 where: short stacking energy: -230.452 Base-Backbone interact. energy: -0.619 local terms energy: -248.818621 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -70.508 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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -732.531204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.531204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.531204 (E_RNA) where: Base-Base interactions energy: -499.276 where: short stacking energy: -214.112 Base-Backbone interact. energy: -0.296 local terms energy: -232.958595 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -56.121 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -709.630983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.630983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.630983 (E_RNA) where: Base-Base interactions energy: -485.491 where: short stacking energy: -194.674 Base-Backbone interact. energy: -0.317 local terms energy: -223.822743 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -50.340 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -679.182019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.182019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.182019 (E_RNA) where: Base-Base interactions energy: -471.066 where: short stacking energy: -200.971 Base-Backbone interact. energy: -0.346 local terms energy: -207.769262 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -58.241 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -620.239360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.239360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.239360 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.166 local terms energy: -193.487228 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -41.817 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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -200.771205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.771205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.771205 (E_RNA) where: Base-Base interactions energy: -70.857 where: short stacking energy: -58.036 Base-Backbone interact. energy: 1.928 local terms energy: -131.842159 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: 9.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -909.235840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.235840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.235840 (E_RNA) where: Base-Base interactions energy: -632.917 where: short stacking energy: -266.239 Base-Backbone interact. energy: -0.058 local terms energy: -276.260826 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -78.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -905.928286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.928286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.928286 (E_RNA) where: Base-Base interactions energy: -630.743 where: short stacking energy: -271.759 Base-Backbone interact. energy: -0.042 local terms energy: -275.143380 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -84.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -859.459507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.459507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.459507 (E_RNA) where: Base-Base interactions energy: -610.503 where: short stacking energy: -257.263 Base-Backbone interact. energy: 1.167 local terms energy: -250.123831 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -70.651 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: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -861.935412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.935412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.935412 (E_RNA) where: Base-Base interactions energy: -606.939 where: short stacking energy: -265.200 Base-Backbone interact. energy: -0.713 local terms energy: -254.283095 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -77.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -733.056058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.056058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.056058 (E_RNA) where: Base-Base interactions energy: -493.316 where: short stacking energy: -207.871 Base-Backbone interact. energy: -1.072 local terms energy: -238.667613 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -56.703 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: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -744.655760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.655760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.655760 (E_RNA) where: Base-Base interactions energy: -513.098 where: short stacking energy: -210.466 Base-Backbone interact. energy: 0.269 local terms energy: -231.827121 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -704.421744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.421744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.421744 (E_RNA) where: Base-Base interactions energy: -477.215 where: short stacking energy: -192.549 Base-Backbone interact. energy: -0.311 local terms energy: -226.896471 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -56.284 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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -710.226225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.226225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.226225 (E_RNA) where: Base-Base interactions energy: -499.372 where: short stacking energy: -212.205 Base-Backbone interact. energy: 0.445 local terms energy: -211.299112 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -58.071 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -636.966673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.966673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.966673 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.419 local terms energy: -196.431136 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -192.327418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.327418 (E_RNA) where: Base-Base interactions energy: -58.262 where: short stacking energy: -53.327 Base-Backbone interact. energy: -0.607 local terms energy: -133.457756 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: 5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -919.046405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.046405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.046405 (E_RNA) where: Base-Base interactions energy: -643.822 where: short stacking energy: -285.557 Base-Backbone interact. energy: 0.598 local terms energy: -275.822336 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -82.220 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -914.493107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.493107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.493107 (E_RNA) where: Base-Base interactions energy: -628.388 where: short stacking energy: -274.510 Base-Backbone interact. energy: -0.169 local terms energy: -285.936644 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -88.825 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -872.373140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.373140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.373140 (E_RNA) where: Base-Base interactions energy: -614.402 where: short stacking energy: -264.038 Base-Backbone interact. energy: -0.282 local terms energy: -257.689662 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -78.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -872.978568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.978568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.978568 (E_RNA) where: Base-Base interactions energy: -627.945 where: short stacking energy: -266.897 Base-Backbone interact. energy: -0.169 local terms energy: -244.864550 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -75.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -764.989339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.989339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.989339 (E_RNA) where: Base-Base interactions energy: -527.612 where: short stacking energy: -238.786 Base-Backbone interact. energy: 0.785 local terms energy: -238.161954 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -65.968 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -751.800939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.800939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.800939 (E_RNA) where: Base-Base interactions energy: -521.026 where: short stacking energy: -229.252 Base-Backbone interact. energy: -0.276 local terms energy: -230.499868 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -64.944 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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -701.734712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.734712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.734712 (E_RNA) where: Base-Base interactions energy: -490.836 where: short stacking energy: -205.298 Base-Backbone interact. energy: -0.867 local terms energy: -210.031957 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -716.127510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.127510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.127510 (E_RNA) where: Base-Base interactions energy: -493.037 where: short stacking energy: -221.636 Base-Backbone interact. energy: -0.257 local terms energy: -222.834363 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -62.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -669.488115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.488115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.488115 (E_RNA) where: Base-Base interactions energy: -476.782 where: short stacking energy: -198.635 Base-Backbone interact. energy: -0.888 local terms energy: -191.818984 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -218.775608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.775608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.775608 (E_RNA) where: Base-Base interactions energy: -96.301 where: short stacking energy: -70.261 Base-Backbone interact. energy: -1.439 local terms energy: -121.035828 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: 4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -925.695706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.695706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.695706 (E_RNA) where: Base-Base interactions energy: -646.444 where: short stacking energy: -286.406 Base-Backbone interact. energy: 0.054 local terms energy: -279.305665 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -83.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -909.151107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.151107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.151107 (E_RNA) where: Base-Base interactions energy: -643.753 where: short stacking energy: -271.702 Base-Backbone interact. energy: -0.055 local terms energy: -265.343349 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -75.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -871.583594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.583594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.583594 (E_RNA) where: Base-Base interactions energy: -616.019 where: short stacking energy: -264.310 Base-Backbone interact. energy: 0.402 local terms energy: -255.966828 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -75.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -860.852161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.852161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.852161 (E_RNA) where: Base-Base interactions energy: -617.796 where: short stacking energy: -262.597 Base-Backbone interact. energy: -0.238 local terms energy: -242.817814 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -73.641 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -752.574348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.574348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.574348 (E_RNA) where: Base-Base interactions energy: -511.796 where: short stacking energy: -227.369 Base-Backbone interact. energy: -0.796 local terms energy: -239.982690 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -746.513657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.513657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.513657 (E_RNA) where: Base-Base interactions energy: -519.366 where: short stacking energy: -224.537 Base-Backbone interact. energy: 0.093 local terms energy: -227.240249 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -67.138 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -717.104873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.104873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.104873 (E_RNA) where: Base-Base interactions energy: -498.328 where: short stacking energy: -219.460 Base-Backbone interact. energy: -0.246 local terms energy: -218.530837 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -61.506 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: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -684.761623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.761623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.761623 (E_RNA) where: Base-Base interactions energy: -466.196 where: short stacking energy: -190.525 Base-Backbone interact. energy: -1.975 local terms energy: -216.591210 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -650.684241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.684241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.684241 (E_RNA) where: Base-Base interactions energy: -459.228 where: short stacking energy: -195.483 Base-Backbone interact. energy: 1.376 local terms energy: -192.831687 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -53.507 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -194.423458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.423458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.423458 (E_RNA) where: Base-Base interactions energy: -91.914 where: short stacking energy: -56.746 Base-Backbone interact. energy: -0.448 local terms energy: -102.062025 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: 5.520 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: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -933.123616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.123616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.123616 (E_RNA) where: Base-Base interactions energy: -653.836 where: short stacking energy: -283.010 Base-Backbone interact. energy: -0.090 local terms energy: -279.197687 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -85.553 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -885.072407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.072407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.072407 (E_RNA) where: Base-Base interactions energy: -630.928 where: short stacking energy: -264.411 Base-Backbone interact. energy: 0.755 local terms energy: -254.899137 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -75.104 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: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -890.839937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.839937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.839937 (E_RNA) where: Base-Base interactions energy: -614.636 where: short stacking energy: -250.998 Base-Backbone interact. energy: -0.171 local terms energy: -276.032975 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -75.928 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -838.299535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.299535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.299535 (E_RNA) where: Base-Base interactions energy: -580.225 where: short stacking energy: -242.382 Base-Backbone interact. energy: -0.242 local terms energy: -257.832430 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -73.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -758.061472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.061472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.061472 (E_RNA) where: Base-Base interactions energy: -519.777 where: short stacking energy: -221.297 Base-Backbone interact. energy: -0.194 local terms energy: -238.090334 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -58.886 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -750.660033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.660033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.660033 (E_RNA) where: Base-Base interactions energy: -523.317 where: short stacking energy: -223.532 Base-Backbone interact. energy: -0.062 local terms energy: -227.280532 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -704.488651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.488651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.488651 (E_RNA) where: Base-Base interactions energy: -484.835 where: short stacking energy: -200.740 Base-Backbone interact. energy: -0.216 local terms energy: -219.437869 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -679.928572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.928572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.928572 (E_RNA) where: Base-Base interactions energy: -464.038 where: short stacking energy: -186.549 Base-Backbone interact. energy: 1.938 local terms energy: -217.828064 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -49.940 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -692.781073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.781073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.781073 (E_RNA) where: Base-Base interactions energy: -479.925 where: short stacking energy: -195.277 Base-Backbone interact. energy: -0.174 local terms energy: -212.681224 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -201.854660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.854660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.854660 (E_RNA) where: Base-Base interactions energy: -62.777 where: short stacking energy: -45.840 Base-Backbone interact. energy: -0.848 local terms energy: -138.230403 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: 8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -921.163241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.163241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.163241 (E_RNA) where: Base-Base interactions energy: -639.482 where: short stacking energy: -277.814 Base-Backbone interact. energy: 0.220 local terms energy: -281.900967 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -84.928 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -876.440648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.440648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.440648 (E_RNA) where: Base-Base interactions energy: -625.077 where: short stacking energy: -265.323 Base-Backbone interact. energy: -0.419 local terms energy: -250.945198 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -72.476 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: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -890.995696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.995696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.995696 (E_RNA) where: Base-Base interactions energy: -616.323 where: short stacking energy: -272.631 Base-Backbone interact. energy: -0.447 local terms energy: -274.225313 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -81.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -814.461212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.461212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.461212 (E_RNA) where: Base-Base interactions energy: -568.588 where: short stacking energy: -232.600 Base-Backbone interact. energy: -0.986 local terms energy: -244.887158 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -65.078 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -753.652259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.652259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.652259 (E_RNA) where: Base-Base interactions energy: -532.606 where: short stacking energy: -228.648 Base-Backbone interact. energy: -0.121 local terms energy: -220.925111 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -70.932 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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -744.869691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.869691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.869691 (E_RNA) where: Base-Base interactions energy: -516.928 where: short stacking energy: -211.063 Base-Backbone interact. energy: -0.287 local terms energy: -227.654225 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -697.328442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.328442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.328442 (E_RNA) where: Base-Base interactions energy: -493.936 where: short stacking energy: -203.319 Base-Backbone interact. energy: -0.866 local terms energy: -202.526675 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -673.092391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.092391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.092391 (E_RNA) where: Base-Base interactions energy: -465.253 where: short stacking energy: -188.571 Base-Backbone interact. energy: -0.533 local terms energy: -207.306627 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -49.553 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: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -667.413988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.413988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.413988 (E_RNA) where: Base-Base interactions energy: -457.297 where: short stacking energy: -190.147 Base-Backbone interact. energy: -0.336 local terms energy: -209.781411 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -201.678174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.678174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.678174 (E_RNA) where: Base-Base interactions energy: -70.606 where: short stacking energy: -57.373 Base-Backbone interact. energy: -0.573 local terms energy: -130.498265 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -918.304067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.304067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.304067 (E_RNA) where: Base-Base interactions energy: -635.056 where: short stacking energy: -275.516 Base-Backbone interact. energy: -0.039 local terms energy: -283.208618 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -88.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -868.434328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.434328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.434328 (E_RNA) where: Base-Base interactions energy: -610.799 where: short stacking energy: -250.982 Base-Backbone interact. energy: -0.014 local terms energy: -257.620722 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -70.596 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -877.794826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.794826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.794826 (E_RNA) where: Base-Base interactions energy: -616.876 where: short stacking energy: -267.911 Base-Backbone interact. energy: -0.607 local terms energy: -260.311674 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -83.191 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -818.638545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.638545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.638545 (E_RNA) where: Base-Base interactions energy: -575.815 where: short stacking energy: -232.079 Base-Backbone interact. energy: -0.198 local terms energy: -242.625137 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -68.256 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -757.236380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.236380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.236380 (E_RNA) where: Base-Base interactions energy: -515.886 where: short stacking energy: -227.626 Base-Backbone interact. energy: -0.267 local terms energy: -241.083931 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -67.329 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: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -718.842334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.842334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.842334 (E_RNA) where: Base-Base interactions energy: -501.827 where: short stacking energy: -207.591 Base-Backbone interact. energy: 0.090 local terms energy: -217.104823 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -724.900489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.900489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.900489 (E_RNA) where: Base-Base interactions energy: -492.519 where: short stacking energy: -209.348 Base-Backbone interact. energy: -0.375 local terms energy: -232.006778 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -59.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -687.267444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.267444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.267444 (E_RNA) where: Base-Base interactions energy: -473.244 where: short stacking energy: -195.510 Base-Backbone interact. energy: -0.812 local terms energy: -213.210911 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -50.653 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: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -666.261273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.261273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.261273 (E_RNA) where: Base-Base interactions energy: -474.911 where: short stacking energy: -195.035 Base-Backbone interact. energy: 3.842 local terms energy: -195.192131 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -203.533756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.533756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.533756 (E_RNA) where: Base-Base interactions energy: -69.074 where: short stacking energy: -60.313 Base-Backbone interact. energy: -2.483 local terms energy: -131.976008 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: 3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -917.393398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.393398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.393398 (E_RNA) where: Base-Base interactions energy: -638.811 where: short stacking energy: -277.547 Base-Backbone interact. energy: -0.021 local terms energy: -278.561235 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -85.575 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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -881.670380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.670380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.670380 (E_RNA) where: Base-Base interactions energy: -620.312 where: short stacking energy: -259.023 Base-Backbone interact. energy: -0.178 local terms energy: -261.180710 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -75.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -868.678779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.678779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.678779 (E_RNA) where: Base-Base interactions energy: -600.624 where: short stacking energy: -261.738 Base-Backbone interact. energy: -0.014 local terms energy: -268.040830 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -78.972 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -828.047365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.047365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.047365 (E_RNA) where: Base-Base interactions energy: -574.056 where: short stacking energy: -225.851 Base-Backbone interact. energy: -0.759 local terms energy: -253.232300 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -72.124 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -757.966762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.966762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.966762 (E_RNA) where: Base-Base interactions energy: -534.138 where: short stacking energy: -224.528 Base-Backbone interact. energy: -0.128 local terms energy: -223.700760 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -63.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -725.117554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.117554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.117554 (E_RNA) where: Base-Base interactions energy: -500.404 where: short stacking energy: -208.200 Base-Backbone interact. energy: 0.492 local terms energy: -225.205395 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -704.289265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.289265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.289265 (E_RNA) where: Base-Base interactions energy: -481.529 where: short stacking energy: -203.388 Base-Backbone interact. energy: -0.344 local terms energy: -222.416323 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -50.012 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -684.870059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.870059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.870059 (E_RNA) where: Base-Base interactions energy: -470.574 where: short stacking energy: -181.026 Base-Backbone interact. energy: -2.219 local terms energy: -212.077337 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -682.786661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.786661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.786661 (E_RNA) where: Base-Base interactions energy: -471.285 where: short stacking energy: -196.911 Base-Backbone interact. energy: 0.338 local terms energy: -211.839414 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -49.994 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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -210.456483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.456483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.456483 (E_RNA) where: Base-Base interactions energy: -53.685 where: short stacking energy: -48.008 Base-Backbone interact. energy: -0.723 local terms energy: -156.048544 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: 1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -900.124729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.124729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.124729 (E_RNA) where: Base-Base interactions energy: -629.752 where: short stacking energy: -264.858 Base-Backbone interact. energy: -0.653 local terms energy: -269.719786 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -82.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -893.679744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.679744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.679744 (E_RNA) where: Base-Base interactions energy: -624.917 where: short stacking energy: -270.878 Base-Backbone interact. energy: -0.396 local terms energy: -268.367271 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -84.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -892.498015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.498015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.498015 (E_RNA) where: Base-Base interactions energy: -631.721 where: short stacking energy: -266.072 Base-Backbone interact. energy: -1.337 local terms energy: -259.440451 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -79.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -820.396518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.396518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.396518 (E_RNA) where: Base-Base interactions energy: -581.171 where: short stacking energy: -242.737 Base-Backbone interact. energy: -0.484 local terms energy: -238.741214 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -66.458 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -752.746922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.746922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.746922 (E_RNA) where: Base-Base interactions energy: -521.299 where: short stacking energy: -228.369 Base-Backbone interact. energy: 0.126 local terms energy: -231.573998 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -737.616590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.616590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.616590 (E_RNA) where: Base-Base interactions energy: -500.278 where: short stacking energy: -214.933 Base-Backbone interact. energy: -0.682 local terms energy: -236.656162 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -65.764 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: 291 Temperature: 1.200000 Total energy: -702.687076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.687076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.687076 (E_RNA) where: Base-Base interactions energy: -481.890 where: short stacking energy: -207.073 Base-Backbone interact. energy: -1.387 local terms energy: -219.410188 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -671.982652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.982652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.982652 (E_RNA) where: Base-Base interactions energy: -464.890 where: short stacking energy: -181.716 Base-Backbone interact. energy: -0.399 local terms energy: -206.693729 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -653.603242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.603242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.603242 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -191.395 Base-Backbone interact. energy: -0.544 local terms energy: -212.479326 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -230.394015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.394015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.394015 (E_RNA) where: Base-Base interactions energy: -87.850 where: short stacking energy: -66.628 Base-Backbone interact. energy: -0.542 local terms energy: -142.001506 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: 2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -900.844580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.844580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.844580 (E_RNA) where: Base-Base interactions energy: -645.512 where: short stacking energy: -262.340 Base-Backbone interact. energy: -0.332 local terms energy: -255.000693 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -79.590 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: 292 Temperature: 0.950000 Total energy: -884.601779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.601779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.601779 (E_RNA) where: Base-Base interactions energy: -623.420 where: short stacking energy: -268.547 Base-Backbone interact. energy: -0.334 local terms energy: -260.847547 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -76.043 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -867.169035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.169035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.169035 (E_RNA) where: Base-Base interactions energy: -615.444 where: short stacking energy: -253.336 Base-Backbone interact. energy: 1.151 local terms energy: -252.875950 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -77.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -815.260183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.260183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.260183 (E_RNA) where: Base-Base interactions energy: -600.268 where: short stacking energy: -243.734 Base-Backbone interact. energy: -0.045 local terms energy: -214.946877 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -71.063 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -761.344472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.344472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.344472 (E_RNA) where: Base-Base interactions energy: -536.185 where: short stacking energy: -237.651 Base-Backbone interact. energy: 0.319 local terms energy: -225.479249 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -57.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -726.753341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.753341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.753341 (E_RNA) where: Base-Base interactions energy: -490.477 where: short stacking energy: -202.647 Base-Backbone interact. energy: -0.344 local terms energy: -235.931856 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -60.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -724.834566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.834566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.834566 (E_RNA) where: Base-Base interactions energy: -512.996 where: short stacking energy: -211.478 Base-Backbone interact. energy: -0.941 local terms energy: -210.898138 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -699.495868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.495868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.495868 (E_RNA) where: Base-Base interactions energy: -495.761 where: short stacking energy: -186.804 Base-Backbone interact. energy: -1.847 local terms energy: -201.887900 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -676.640061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.640061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.640061 (E_RNA) where: Base-Base interactions energy: -472.940 where: short stacking energy: -192.606 Base-Backbone interact. energy: -0.317 local terms energy: -203.383105 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -193.841003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.841003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.841003 (E_RNA) where: Base-Base interactions energy: -74.231 where: short stacking energy: -56.233 Base-Backbone interact. energy: -0.445 local terms energy: -119.165273 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: 8.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -926.323707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.323707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.323707 (E_RNA) where: Base-Base interactions energy: -648.324 where: short stacking energy: -272.789 Base-Backbone interact. energy: -0.328 local terms energy: -277.670846 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -82.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -885.002536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.002536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.002536 (E_RNA) where: Base-Base interactions energy: -619.015 where: short stacking energy: -258.192 Base-Backbone interact. energy: -0.030 local terms energy: -265.957256 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -75.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -888.947905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.947905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.947905 (E_RNA) where: Base-Base interactions energy: -616.137 where: short stacking energy: -277.450 Base-Backbone interact. energy: -0.033 local terms energy: -272.777263 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -81.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -829.391751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.391751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.391751 (E_RNA) where: Base-Base interactions energy: -582.579 where: short stacking energy: -242.866 Base-Backbone interact. energy: 1.083 local terms energy: -247.896052 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -72.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -749.733197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.733197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.733197 (E_RNA) where: Base-Base interactions energy: -517.972 where: short stacking energy: -219.652 Base-Backbone interact. energy: -0.669 local terms energy: -231.092687 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -713.158854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.158854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.158854 (E_RNA) where: Base-Base interactions energy: -484.680 where: short stacking energy: -204.761 Base-Backbone interact. energy: -0.753 local terms energy: -227.726149 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -743.555526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.555526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.555526 (E_RNA) where: Base-Base interactions energy: -507.455 where: short stacking energy: -213.850 Base-Backbone interact. energy: -0.584 local terms energy: -235.516575 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -61.170 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: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -692.157452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.157452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.157452 (E_RNA) where: Base-Base interactions energy: -476.066 where: short stacking energy: -202.260 Base-Backbone interact. energy: -0.222 local terms energy: -215.869778 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -650.718235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.718235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.718235 (E_RNA) where: Base-Base interactions energy: -459.382 where: short stacking energy: -191.077 Base-Backbone interact. energy: -0.271 local terms energy: -191.064697 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -198.719778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.719778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.719778 (E_RNA) where: Base-Base interactions energy: -87.525 where: short stacking energy: -70.463 Base-Backbone interact. energy: 4.349 local terms energy: -115.543905 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: 5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -906.217475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.217475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.217475 (E_RNA) where: Base-Base interactions energy: -630.925 where: short stacking energy: -272.718 Base-Backbone interact. energy: 0.299 local terms energy: -275.591099 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -82.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -887.977533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.977533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.977533 (E_RNA) where: Base-Base interactions energy: -612.386 where: short stacking energy: -271.159 Base-Backbone interact. energy: -0.181 local terms energy: -275.409897 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -79.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -894.632980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.632980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.632980 (E_RNA) where: Base-Base interactions energy: -623.253 where: short stacking energy: -263.616 Base-Backbone interact. energy: -0.090 local terms energy: -271.289844 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -83.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -845.758216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.758216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.758216 (E_RNA) where: Base-Base interactions energy: -607.326 where: short stacking energy: -255.983 Base-Backbone interact. energy: -0.036 local terms energy: -238.396931 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -755.953221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.953221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.953221 (E_RNA) where: Base-Base interactions energy: -516.544 where: short stacking energy: -233.273 Base-Backbone interact. energy: -0.791 local terms energy: -238.617881 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -70.522 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: 294 Temperature: 1.150000 Total energy: -702.447076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.447076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.447076 (E_RNA) where: Base-Base interactions energy: -478.256 where: short stacking energy: -192.224 Base-Backbone interact. energy: -0.382 local terms energy: -223.809197 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -718.746138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.746138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.746138 (E_RNA) where: Base-Base interactions energy: -478.826 where: short stacking energy: -197.577 Base-Backbone interact. energy: -1.020 local terms energy: -238.900605 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -676.736540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.736540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.736540 (E_RNA) where: Base-Base interactions energy: -479.183 where: short stacking energy: -188.444 Base-Backbone interact. energy: 4.889 local terms energy: -202.442209 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -660.530434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.530434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.530434 (E_RNA) where: Base-Base interactions energy: -459.523 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.537 local terms energy: -200.470789 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -42.710 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: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -195.871209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.871209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.871209 (E_RNA) where: Base-Base interactions energy: -75.567 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.453 local terms energy: -119.851930 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: 2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -910.465883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.465883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.465883 (E_RNA) where: Base-Base interactions energy: -632.230 where: short stacking energy: -265.025 Base-Backbone interact. energy: -0.531 local terms energy: -277.705059 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -892.833301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.833301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.833301 (E_RNA) where: Base-Base interactions energy: -623.808 where: short stacking energy: -266.288 Base-Backbone interact. energy: -0.299 local terms energy: -268.726177 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -82.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -869.841556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.841556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.841556 (E_RNA) where: Base-Base interactions energy: -603.624 where: short stacking energy: -261.771 Base-Backbone interact. energy: -0.372 local terms energy: -265.845090 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -80.882 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -848.484172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.484172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.484172 (E_RNA) where: Base-Base interactions energy: -603.780 where: short stacking energy: -245.868 Base-Backbone interact. energy: -0.113 local terms energy: -244.590483 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -758.475741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.475741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.475741 (E_RNA) where: Base-Base interactions energy: -519.257 where: short stacking energy: -230.528 Base-Backbone interact. energy: -0.112 local terms energy: -239.105977 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -723.676561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.676561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.676561 (E_RNA) where: Base-Base interactions energy: -499.815 where: short stacking energy: -204.593 Base-Backbone interact. energy: -0.486 local terms energy: -223.375703 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -58.882 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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -707.529964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.529964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.529964 (E_RNA) where: Base-Base interactions energy: -489.877 where: short stacking energy: -193.383 Base-Backbone interact. energy: -1.692 local terms energy: -215.960856 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -715.832606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.832606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.832606 (E_RNA) where: Base-Base interactions energy: -502.249 where: short stacking energy: -200.179 Base-Backbone interact. energy: -0.406 local terms energy: -213.176840 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -711.831104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.831104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.831104 (E_RNA) where: Base-Base interactions energy: -505.702 where: short stacking energy: -207.514 Base-Backbone interact. energy: 1.369 local terms energy: -207.498116 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -206.029422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.029422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.029422 (E_RNA) where: Base-Base interactions energy: -70.035 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.443 local terms energy: -135.551861 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -915.324313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.324313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.324313 (E_RNA) where: Base-Base interactions energy: -639.863 where: short stacking energy: -276.318 Base-Backbone interact. energy: -0.566 local terms energy: -274.895483 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -81.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -884.341882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.341882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.341882 (E_RNA) where: Base-Base interactions energy: -627.167 where: short stacking energy: -263.688 Base-Backbone interact. energy: -0.579 local terms energy: -256.596099 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -76.821 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -870.302221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.302221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.302221 (E_RNA) where: Base-Base interactions energy: -613.223 where: short stacking energy: -263.361 Base-Backbone interact. energy: -0.231 local terms energy: -256.847918 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -77.909 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -859.457193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.457193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.457193 (E_RNA) where: Base-Base interactions energy: -610.537 where: short stacking energy: -245.390 Base-Backbone interact. energy: -0.051 local terms energy: -248.869710 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -77.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -776.450986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.450986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.450986 (E_RNA) where: Base-Base interactions energy: -523.511 where: short stacking energy: -237.513 Base-Backbone interact. energy: -0.113 local terms energy: -252.826405 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -723.200726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.200726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.200726 (E_RNA) where: Base-Base interactions energy: -497.343 where: short stacking energy: -206.072 Base-Backbone interact. energy: 0.611 local terms energy: -226.469475 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -58.732 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -716.184247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.184247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.184247 (E_RNA) where: Base-Base interactions energy: -494.467 where: short stacking energy: -201.491 Base-Backbone interact. energy: -0.628 local terms energy: -221.089645 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -51.367 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -714.844468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.844468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.844468 (E_RNA) where: Base-Base interactions energy: -499.907 where: short stacking energy: -201.621 Base-Backbone interact. energy: -1.022 local terms energy: -213.914896 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -689.987310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.987310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.987310 (E_RNA) where: Base-Base interactions energy: -486.675 where: short stacking energy: -206.102 Base-Backbone interact. energy: 3.355 local terms energy: -206.667515 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -204.534127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.534127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.534127 (E_RNA) where: Base-Base interactions energy: -73.303 where: short stacking energy: -47.282 Base-Backbone interact. energy: -0.976 local terms energy: -130.255738 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: 9.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -900.158230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.158230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.158230 (E_RNA) where: Base-Base interactions energy: -628.532 where: short stacking energy: -281.514 Base-Backbone interact. energy: -0.488 local terms energy: -271.137752 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -82.349 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: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -892.846159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.846159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.846159 (E_RNA) where: Base-Base interactions energy: -622.796 where: short stacking energy: -260.936 Base-Backbone interact. energy: -0.092 local terms energy: -269.958619 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -74.037 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -872.906085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.906085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.906085 (E_RNA) where: Base-Base interactions energy: -610.220 where: short stacking energy: -264.092 Base-Backbone interact. energy: -0.156 local terms energy: -262.530424 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -80.869 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: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -865.645563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.645563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.645563 (E_RNA) where: Base-Base interactions energy: -610.296 where: short stacking energy: -264.257 Base-Backbone interact. energy: -0.298 local terms energy: -255.051336 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -80.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -766.684409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.684409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.684409 (E_RNA) where: Base-Base interactions energy: -537.270 where: short stacking energy: -225.948 Base-Backbone interact. energy: -0.097 local terms energy: -229.317896 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -63.797 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: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -724.622689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.622689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.622689 (E_RNA) where: Base-Base interactions energy: -498.556 where: short stacking energy: -201.271 Base-Backbone interact. energy: -0.331 local terms energy: -225.735699 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -707.018127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.018127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.018127 (E_RNA) where: Base-Base interactions energy: -496.268 where: short stacking energy: -199.930 Base-Backbone interact. energy: -0.474 local terms energy: -210.275451 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -699.671198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.671198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.671198 (E_RNA) where: Base-Base interactions energy: -481.546 where: short stacking energy: -195.263 Base-Backbone interact. energy: -0.325 local terms energy: -217.800799 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -55.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -658.513628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.513628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.513628 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -178.709 Base-Backbone interact. energy: -0.235 local terms energy: -220.322041 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -193.331864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.331864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.331864 (E_RNA) where: Base-Base interactions energy: -69.900 where: short stacking energy: -42.891 Base-Backbone interact. energy: -1.675 local terms energy: -121.756500 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: 13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -905.172414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.172414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.172414 (E_RNA) where: Base-Base interactions energy: -628.200 where: short stacking energy: -272.558 Base-Backbone interact. energy: -0.040 local terms energy: -276.931862 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -81.187 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -903.538142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.538142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.538142 (E_RNA) where: Base-Base interactions energy: -632.842 where: short stacking energy: -270.857 Base-Backbone interact. energy: -0.250 local terms energy: -270.446476 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -82.843 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: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -868.744220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.744220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.744220 (E_RNA) where: Base-Base interactions energy: -619.941 where: short stacking energy: -244.853 Base-Backbone interact. energy: -1.287 local terms energy: -247.515936 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -71.677 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -850.707257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.707257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.707257 (E_RNA) where: Base-Base interactions energy: -598.720 where: short stacking energy: -242.782 Base-Backbone interact. energy: -0.365 local terms energy: -251.622667 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -68.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -752.408361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.408361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.408361 (E_RNA) where: Base-Base interactions energy: -523.246 where: short stacking energy: -225.712 Base-Backbone interact. energy: -0.012 local terms energy: -229.150777 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -737.391444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.391444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.391444 (E_RNA) where: Base-Base interactions energy: -506.290 where: short stacking energy: -215.602 Base-Backbone interact. energy: 0.172 local terms energy: -231.272780 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -70.579 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -711.685427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.685427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.685427 (E_RNA) where: Base-Base interactions energy: -482.275 where: short stacking energy: -202.272 Base-Backbone interact. energy: -0.380 local terms energy: -229.030512 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -46.447 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -683.927321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.927321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.927321 (E_RNA) where: Base-Base interactions energy: -488.894 where: short stacking energy: -206.942 Base-Backbone interact. energy: 1.235 local terms energy: -196.269013 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -673.004841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.004841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.004841 (E_RNA) where: Base-Base interactions energy: -481.192 where: short stacking energy: -196.304 Base-Backbone interact. energy: 0.048 local terms energy: -191.860312 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -47.743 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: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -196.846667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.846667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.846667 (E_RNA) where: Base-Base interactions energy: -68.020 where: short stacking energy: -53.739 Base-Backbone interact. energy: 4.761 local terms energy: -133.588034 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: 6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -905.642058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.642058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.642058 (E_RNA) where: Base-Base interactions energy: -627.169 where: short stacking energy: -270.339 Base-Backbone interact. energy: 0.128 local terms energy: -278.601095 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -901.753542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.753542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.753542 (E_RNA) where: Base-Base interactions energy: -635.387 where: short stacking energy: -263.861 Base-Backbone interact. energy: -0.357 local terms energy: -266.009466 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -79.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -855.835737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.835737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.835737 (E_RNA) where: Base-Base interactions energy: -593.648 where: short stacking energy: -237.412 Base-Backbone interact. energy: -0.190 local terms energy: -261.997905 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -76.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -845.804018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.804018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.804018 (E_RNA) where: Base-Base interactions energy: -586.095 where: short stacking energy: -252.097 Base-Backbone interact. energy: -0.555 local terms energy: -259.153592 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -74.724 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -766.831509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.831509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.831509 (E_RNA) where: Base-Base interactions energy: -538.226 where: short stacking energy: -232.444 Base-Backbone interact. energy: -0.317 local terms energy: -228.288482 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -747.814797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.814797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.814797 (E_RNA) where: Base-Base interactions energy: -517.001 where: short stacking energy: -214.889 Base-Backbone interact. energy: -0.341 local terms energy: -230.472809 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -705.858342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.858342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.858342 (E_RNA) where: Base-Base interactions energy: -486.483 where: short stacking energy: -205.983 Base-Backbone interact. energy: -0.896 local terms energy: -218.479961 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -57.023 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -686.865166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.865166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.865166 (E_RNA) where: Base-Base interactions energy: -482.927 where: short stacking energy: -196.850 Base-Backbone interact. energy: -0.409 local terms energy: -203.528749 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -690.189878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.189878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.189878 (E_RNA) where: Base-Base interactions energy: -478.861 where: short stacking energy: -197.773 Base-Backbone interact. energy: 2.010 local terms energy: -213.339413 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -51.880 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -202.767959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.767959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.767959 (E_RNA) where: Base-Base interactions energy: -66.415 where: short stacking energy: -59.354 Base-Backbone interact. energy: -0.795 local terms energy: -135.557789 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -9.916 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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -914.682728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.682728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.682728 (E_RNA) where: Base-Base interactions energy: -644.705 where: short stacking energy: -282.073 Base-Backbone interact. energy: -0.321 local terms energy: -269.656299 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -78.283 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -872.987318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.987318 (E_RNA) where: Base-Base interactions energy: -623.364 where: short stacking energy: -259.607 Base-Backbone interact. energy: -0.243 local terms energy: -249.380914 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -869.087056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.087056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.087056 (E_RNA) where: Base-Base interactions energy: -610.510 where: short stacking energy: -250.862 Base-Backbone interact. energy: -0.221 local terms energy: -258.355741 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -74.094 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: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -874.977448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.977448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.977448 (E_RNA) where: Base-Base interactions energy: -604.751 where: short stacking energy: -259.140 Base-Backbone interact. energy: 2.415 local terms energy: -272.641079 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -81.219 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -759.369643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.369643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.369643 (E_RNA) where: Base-Base interactions energy: -535.770 where: short stacking energy: -235.137 Base-Backbone interact. energy: -0.002 local terms energy: -223.598045 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -70.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -730.467495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.467495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.467495 (E_RNA) where: Base-Base interactions energy: -511.636 where: short stacking energy: -229.008 Base-Backbone interact. energy: -0.341 local terms energy: -218.491193 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -705.249058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.249058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.249058 (E_RNA) where: Base-Base interactions energy: -480.257 where: short stacking energy: -207.110 Base-Backbone interact. energy: 1.076 local terms energy: -226.068171 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -56.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -671.522508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.522508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.522508 (E_RNA) where: Base-Base interactions energy: -467.082 where: short stacking energy: -196.180 Base-Backbone interact. energy: 1.578 local terms energy: -206.018292 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -654.061918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.061918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.061918 (E_RNA) where: Base-Base interactions energy: -454.145 where: short stacking energy: -189.471 Base-Backbone interact. energy: 1.306 local terms energy: -201.223080 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -206.518106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.518106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.518106 (E_RNA) where: Base-Base interactions energy: -68.764 where: short stacking energy: -64.161 Base-Backbone interact. energy: -0.015 local terms energy: -137.738620 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -0.449 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -902.475585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.475585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.475585 (E_RNA) where: Base-Base interactions energy: -627.112 where: short stacking energy: -259.611 Base-Backbone interact. energy: -0.169 local terms energy: -275.194953 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -897.818292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.818292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.818292 (E_RNA) where: Base-Base interactions energy: -632.974 where: short stacking energy: -275.661 Base-Backbone interact. energy: -0.005 local terms energy: -264.839970 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -80.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -847.764938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.764938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.764938 (E_RNA) where: Base-Base interactions energy: -587.154 where: short stacking energy: -246.920 Base-Backbone interact. energy: 0.292 local terms energy: -260.902814 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -65.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -848.383997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.383997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.383997 (E_RNA) where: Base-Base interactions energy: -597.384 where: short stacking energy: -260.092 Base-Backbone interact. energy: -0.863 local terms energy: -250.136858 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -71.990 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -754.628330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.628330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.628330 (E_RNA) where: Base-Base interactions energy: -525.766 where: short stacking energy: -210.208 Base-Backbone interact. energy: 0.120 local terms energy: -228.983051 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -66.553 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: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -720.346515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.346515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.346515 (E_RNA) where: Base-Base interactions energy: -504.419 where: short stacking energy: -221.465 Base-Backbone interact. energy: -0.123 local terms energy: -215.804216 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -61.687 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: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -716.030792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.030792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.030792 (E_RNA) where: Base-Base interactions energy: -492.148 where: short stacking energy: -197.698 Base-Backbone interact. energy: -0.995 local terms energy: -222.887773 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -52.566 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: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -694.857982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.857982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.857982 (E_RNA) where: Base-Base interactions energy: -468.262 where: short stacking energy: -189.976 Base-Backbone interact. energy: -0.977 local terms energy: -225.619515 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -679.632904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.632904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.632904 (E_RNA) where: Base-Base interactions energy: -469.112 where: short stacking energy: -182.307 Base-Backbone interact. energy: 0.306 local terms energy: -210.826710 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -195.435625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.435625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.435625 (E_RNA) where: Base-Base interactions energy: -64.565 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.212 local terms energy: -130.658672 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: 5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -922.073637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.073637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.073637 (E_RNA) where: Base-Base interactions energy: -638.563 where: short stacking energy: -274.310 Base-Backbone interact. energy: -0.316 local terms energy: -283.194608 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -81.786 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -885.621984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.621984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.621984 (E_RNA) where: Base-Base interactions energy: -622.734 where: short stacking energy: -264.207 Base-Backbone interact. energy: 0.271 local terms energy: -263.158674 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -78.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -885.004243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.004243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.004243 (E_RNA) where: Base-Base interactions energy: -620.492 where: short stacking energy: -259.222 Base-Backbone interact. energy: -0.074 local terms energy: -264.438182 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -80.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -857.263257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.263257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.263257 (E_RNA) where: Base-Base interactions energy: -605.335 where: short stacking energy: -255.095 Base-Backbone interact. energy: -0.630 local terms energy: -251.298344 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -779.996757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.996757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.996757 (E_RNA) where: Base-Base interactions energy: -518.614 where: short stacking energy: -215.531 Base-Backbone interact. energy: -0.162 local terms energy: -261.220925 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -71.585 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -728.684385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.684385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.684385 (E_RNA) where: Base-Base interactions energy: -500.800 where: short stacking energy: -209.091 Base-Backbone interact. energy: -0.947 local terms energy: -226.937456 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -675.861169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.861169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.861169 (E_RNA) where: Base-Base interactions energy: -469.659 where: short stacking energy: -200.717 Base-Backbone interact. energy: -0.975 local terms energy: -205.226549 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -45.635 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -699.588844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.588844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.588844 (E_RNA) where: Base-Base interactions energy: -468.671 where: short stacking energy: -193.147 Base-Backbone interact. energy: -0.086 local terms energy: -230.832306 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -695.242484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.242484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.242484 (E_RNA) where: Base-Base interactions energy: -490.877 where: short stacking energy: -204.275 Base-Backbone interact. energy: -1.317 local terms energy: -203.048965 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -206.907478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.907478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.907478 (E_RNA) where: Base-Base interactions energy: -86.242 where: short stacking energy: -65.324 Base-Backbone interact. energy: 0.836 local terms energy: -121.501062 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: 2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -918.081313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.081313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.081313 (E_RNA) where: Base-Base interactions energy: -643.712 where: short stacking energy: -271.182 Base-Backbone interact. energy: -0.286 local terms energy: -274.083804 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -83.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -898.672604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.672604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.672604 (E_RNA) where: Base-Base interactions energy: -628.877 where: short stacking energy: -274.552 Base-Backbone interact. energy: -0.154 local terms energy: -269.641943 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -80.830 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -880.190140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.190140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.190140 (E_RNA) where: Base-Base interactions energy: -616.677 where: short stacking energy: -262.434 Base-Backbone interact. energy: -0.134 local terms energy: -263.378890 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -78.270 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -846.511849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.511849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.511849 (E_RNA) where: Base-Base interactions energy: -603.163 where: short stacking energy: -252.701 Base-Backbone interact. energy: -0.666 local terms energy: -242.682688 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -756.414471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.414471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.414471 (E_RNA) where: Base-Base interactions energy: -516.471 where: short stacking energy: -218.087 Base-Backbone interact. energy: -1.364 local terms energy: -238.578700 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -718.516970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.516970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.516970 (E_RNA) where: Base-Base interactions energy: -501.334 where: short stacking energy: -211.788 Base-Backbone interact. energy: -0.430 local terms energy: -216.752440 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -63.057 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: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -708.155544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.155544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.155544 (E_RNA) where: Base-Base interactions energy: -491.084 where: short stacking energy: -209.995 Base-Backbone interact. energy: -0.243 local terms energy: -216.828731 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -55.287 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -711.790321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.790321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.790321 (E_RNA) where: Base-Base interactions energy: -482.165 where: short stacking energy: -206.150 Base-Backbone interact. energy: -0.109 local terms energy: -229.515739 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -62.750 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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -688.071194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.071194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.071194 (E_RNA) where: Base-Base interactions energy: -474.102 where: short stacking energy: -199.840 Base-Backbone interact. energy: 0.853 local terms energy: -214.822683 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -62.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -199.951367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.951367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.951367 (E_RNA) where: Base-Base interactions energy: -68.072 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.421 local terms energy: -131.458239 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: 1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -920.317185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.317185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.317185 (E_RNA) where: Base-Base interactions energy: -649.879 where: short stacking energy: -271.754 Base-Backbone interact. energy: 0.252 local terms energy: -270.690224 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -81.176 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: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -896.983685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.983685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.983685 (E_RNA) where: Base-Base interactions energy: -633.030 where: short stacking energy: -261.723 Base-Backbone interact. energy: 0.083 local terms energy: -264.036895 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -78.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -859.591716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.591716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.591716 (E_RNA) where: Base-Base interactions energy: -593.501 where: short stacking energy: -250.631 Base-Backbone interact. energy: -0.474 local terms energy: -265.616972 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -78.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -848.985708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.985708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.985708 (E_RNA) where: Base-Base interactions energy: -605.261 where: short stacking energy: -252.460 Base-Backbone interact. energy: 0.255 local terms energy: -243.979885 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -78.928 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: 304 Temperature: 1.100000 Total energy: -784.602903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.602903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.602903 (E_RNA) where: Base-Base interactions energy: -542.385 where: short stacking energy: -228.079 Base-Backbone interact. energy: -1.694 local terms energy: -240.524407 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -68.051 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -718.688882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.688882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.688882 (E_RNA) where: Base-Base interactions energy: -482.210 where: short stacking energy: -194.273 Base-Backbone interact. energy: -0.273 local terms energy: -236.206577 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -52.213 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -668.172727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.172727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.172727 (E_RNA) where: Base-Base interactions energy: -469.895 where: short stacking energy: -204.337 Base-Backbone interact. energy: -0.425 local terms energy: -197.851865 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -698.599793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.599793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.599793 (E_RNA) where: Base-Base interactions energy: -483.213 where: short stacking energy: -204.854 Base-Backbone interact. energy: 0.246 local terms energy: -215.631938 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -673.036320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.036320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.036320 (E_RNA) where: Base-Base interactions energy: -467.398 where: short stacking energy: -182.760 Base-Backbone interact. energy: 1.192 local terms energy: -206.829698 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -53.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -195.828228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.828228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.828228 (E_RNA) where: Base-Base interactions energy: -79.594 where: short stacking energy: -72.345 Base-Backbone interact. energy: 2.685 local terms energy: -118.919345 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: 2.632 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: 305 Temperature: 0.900000 Total energy: -917.562561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.562561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.562561 (E_RNA) where: Base-Base interactions energy: -644.278 where: short stacking energy: -273.030 Base-Backbone interact. energy: -0.163 local terms energy: -273.121866 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -82.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -889.531104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.531104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.531104 (E_RNA) where: Base-Base interactions energy: -637.211 where: short stacking energy: -263.130 Base-Backbone interact. energy: -0.162 local terms energy: -252.158096 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -74.932 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -880.907495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.907495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.907495 (E_RNA) where: Base-Base interactions energy: -611.624 where: short stacking energy: -267.477 Base-Backbone interact. energy: 0.301 local terms energy: -269.584520 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -81.345 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -843.665709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.665709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.665709 (E_RNA) where: Base-Base interactions energy: -594.043 where: short stacking energy: -241.132 Base-Backbone interact. energy: 0.087 local terms energy: -249.709298 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -68.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -784.872368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.872368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.872368 (E_RNA) where: Base-Base interactions energy: -558.006 where: short stacking energy: -230.213 Base-Backbone interact. energy: 0.096 local terms energy: -226.961562 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -70.737 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: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -731.585731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.585731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.585731 (E_RNA) where: Base-Base interactions energy: -499.742 where: short stacking energy: -210.442 Base-Backbone interact. energy: -0.214 local terms energy: -231.630145 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -65.545 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: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -689.508102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.508102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.508102 (E_RNA) where: Base-Base interactions energy: -476.137 where: short stacking energy: -204.994 Base-Backbone interact. energy: -0.894 local terms energy: -212.477337 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -60.390 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -702.718970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.718970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.718970 (E_RNA) where: Base-Base interactions energy: -486.862 where: short stacking energy: -202.361 Base-Backbone interact. energy: 0.102 local terms energy: -215.958976 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -656.715674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.715674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.715674 (E_RNA) where: Base-Base interactions energy: -458.932 where: short stacking energy: -188.640 Base-Backbone interact. energy: 0.156 local terms energy: -197.939586 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -44.966 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -291.870788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.870788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.870788 (E_RNA) where: Base-Base interactions energy: -153.643 where: short stacking energy: -80.319 Base-Backbone interact. energy: -1.166 local terms energy: -137.061758 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -924.918577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.918577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.918577 (E_RNA) where: Base-Base interactions energy: -649.926 where: short stacking energy: -278.712 Base-Backbone interact. energy: -0.031 local terms energy: -274.961563 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -79.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -897.949729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.949729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.949729 (E_RNA) where: Base-Base interactions energy: -638.490 where: short stacking energy: -272.996 Base-Backbone interact. energy: 2.165 local terms energy: -261.624982 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -81.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -879.690976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.690976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.690976 (E_RNA) where: Base-Base interactions energy: -611.034 where: short stacking energy: -253.203 Base-Backbone interact. energy: -0.620 local terms energy: -268.036957 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -80.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -869.138401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.138401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.138401 (E_RNA) where: Base-Base interactions energy: -618.425 where: short stacking energy: -268.127 Base-Backbone interact. energy: -0.250 local terms energy: -250.463812 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -79.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -740.268652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.268652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.268652 (E_RNA) where: Base-Base interactions energy: -512.872 where: short stacking energy: -215.071 Base-Backbone interact. energy: -0.232 local terms energy: -227.164536 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -57.906 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -730.959671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.959671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.959671 (E_RNA) where: Base-Base interactions energy: -502.829 where: short stacking energy: -207.834 Base-Backbone interact. energy: -0.658 local terms energy: -227.473062 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -56.121 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: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -733.750541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.750541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.750541 (E_RNA) where: Base-Base interactions energy: -494.847 where: short stacking energy: -208.004 Base-Backbone interact. energy: 2.556 local terms energy: -241.460124 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -698.466980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.466980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.466980 (E_RNA) where: Base-Base interactions energy: -491.577 where: short stacking energy: -203.316 Base-Backbone interact. energy: -0.477 local terms energy: -206.413304 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -54.370 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -676.112664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.112664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.112664 (E_RNA) where: Base-Base interactions energy: -468.993 where: short stacking energy: -196.084 Base-Backbone interact. energy: 1.391 local terms energy: -208.511021 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -299.541882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.541882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.541882 (E_RNA) where: Base-Base interactions energy: -157.484 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.528 local terms energy: -141.530105 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -924.664968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.664968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.664968 (E_RNA) where: Base-Base interactions energy: -651.903 where: short stacking energy: -276.065 Base-Backbone interact. energy: -0.212 local terms energy: -272.549724 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -80.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -908.001668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.001668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.001668 (E_RNA) where: Base-Base interactions energy: -627.273 where: short stacking energy: -269.744 Base-Backbone interact. energy: -0.215 local terms energy: -280.513306 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -83.569 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -869.990097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.990097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.990097 (E_RNA) where: Base-Base interactions energy: -602.696 where: short stacking energy: -260.582 Base-Backbone interact. energy: -0.733 local terms energy: -266.561269 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -78.228 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -864.589858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.589858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.589858 (E_RNA) where: Base-Base interactions energy: -605.235 where: short stacking energy: -239.496 Base-Backbone interact. energy: -0.300 local terms energy: -259.055153 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -747.851236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.851236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.851236 (E_RNA) where: Base-Base interactions energy: -507.295 where: short stacking energy: -215.491 Base-Backbone interact. energy: -0.308 local terms energy: -240.248485 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -761.419736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.419736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.419736 (E_RNA) where: Base-Base interactions energy: -522.321 where: short stacking energy: -222.852 Base-Backbone interact. energy: -0.190 local terms energy: -238.908937 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -724.806060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.806060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.806060 (E_RNA) where: Base-Base interactions energy: -499.043 where: short stacking energy: -209.530 Base-Backbone interact. energy: -0.556 local terms energy: -225.206236 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -680.225872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.225872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.225872 (E_RNA) where: Base-Base interactions energy: -459.322 where: short stacking energy: -190.719 Base-Backbone interact. energy: -0.233 local terms energy: -220.671285 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -663.282525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.282525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.282525 (E_RNA) where: Base-Base interactions energy: -463.421 where: short stacking energy: -178.903 Base-Backbone interact. energy: 1.068 local terms energy: -200.929254 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -221.772397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.772397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.772397 (E_RNA) where: Base-Base interactions energy: -82.549 where: short stacking energy: -53.947 Base-Backbone interact. energy: -0.392 local terms energy: -138.831772 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: 5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -910.433477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.433477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.433477 (E_RNA) where: Base-Base interactions energy: -636.883 where: short stacking energy: -280.024 Base-Backbone interact. energy: -1.068 local terms energy: -272.483064 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -81.039 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -911.177196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.177196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.177196 (E_RNA) where: Base-Base interactions energy: -626.807 where: short stacking energy: -273.251 Base-Backbone interact. energy: -0.004 local terms energy: -284.366188 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -89.622 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -870.069968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.069968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.069968 (E_RNA) where: Base-Base interactions energy: -614.242 where: short stacking energy: -256.996 Base-Backbone interact. energy: -0.534 local terms energy: -255.294666 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -824.144511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.144511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.144511 (E_RNA) where: Base-Base interactions energy: -585.166 where: short stacking energy: -237.940 Base-Backbone interact. energy: 0.128 local terms energy: -239.106566 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -68.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -734.796200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.796200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.796200 (E_RNA) where: Base-Base interactions energy: -519.069 where: short stacking energy: -219.922 Base-Backbone interact. energy: 0.279 local terms energy: -216.006246 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -724.397044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.397044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.397044 (E_RNA) where: Base-Base interactions energy: -502.219 where: short stacking energy: -202.843 Base-Backbone interact. energy: 2.398 local terms energy: -224.576818 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -56.840 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -717.993856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.993856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.993856 (E_RNA) where: Base-Base interactions energy: -496.233 where: short stacking energy: -204.270 Base-Backbone interact. energy: -0.282 local terms energy: -221.478905 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -700.845096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.845096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.845096 (E_RNA) where: Base-Base interactions energy: -471.462 where: short stacking energy: -194.188 Base-Backbone interact. energy: -1.432 local terms energy: -227.951223 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -673.553013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.553013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.553013 (E_RNA) where: Base-Base interactions energy: -471.926 where: short stacking energy: -197.321 Base-Backbone interact. energy: -0.492 local terms energy: -201.135316 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -50.215 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -209.801918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.801918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.801918 (E_RNA) where: Base-Base interactions energy: -62.861 where: short stacking energy: -62.501 Base-Backbone interact. energy: -0.796 local terms energy: -146.144642 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -892.436538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.436538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.436538 (E_RNA) where: Base-Base interactions energy: -616.557 where: short stacking energy: -256.174 Base-Backbone interact. energy: -0.009 local terms energy: -275.871394 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -79.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -865.374278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.374278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.374278 (E_RNA) where: Base-Base interactions energy: -604.476 where: short stacking energy: -245.340 Base-Backbone interact. energy: -0.376 local terms energy: -260.522124 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -877.489060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.489060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.489060 (E_RNA) where: Base-Base interactions energy: -608.247 where: short stacking energy: -262.039 Base-Backbone interact. energy: -0.650 local terms energy: -268.592484 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -80.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -860.329940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.329940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.329940 (E_RNA) where: Base-Base interactions energy: -599.729 where: short stacking energy: -247.500 Base-Backbone interact. energy: -0.018 local terms energy: -260.582675 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -79.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -769.244351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.244351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.244351 (E_RNA) where: Base-Base interactions energy: -541.070 where: short stacking energy: -234.527 Base-Backbone interact. energy: -0.143 local terms energy: -228.031594 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -727.041951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.041951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.041951 (E_RNA) where: Base-Base interactions energy: -497.124 where: short stacking energy: -209.206 Base-Backbone interact. energy: -0.009 local terms energy: -229.908679 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -56.816 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -717.951812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.951812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.951812 (E_RNA) where: Base-Base interactions energy: -493.657 where: short stacking energy: -199.295 Base-Backbone interact. energy: -1.366 local terms energy: -222.928925 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -689.479403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.479403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.479403 (E_RNA) where: Base-Base interactions energy: -487.303 where: short stacking energy: -194.646 Base-Backbone interact. energy: -0.359 local terms energy: -201.817443 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -52.663 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: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -680.478966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.478966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.478966 (E_RNA) where: Base-Base interactions energy: -468.482 where: short stacking energy: -186.652 Base-Backbone interact. energy: -1.364 local terms energy: -210.633120 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -61.166 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: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -217.868044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.868044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.868044 (E_RNA) where: Base-Base interactions energy: -66.852 where: short stacking energy: -63.968 Base-Backbone interact. energy: 0.279 local terms energy: -151.295131 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -917.122173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.122173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.122173 (E_RNA) where: Base-Base interactions energy: -641.199 where: short stacking energy: -266.992 Base-Backbone interact. energy: -1.415 local terms energy: -274.508554 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -78.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -899.614208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.614208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.614208 (E_RNA) where: Base-Base interactions energy: -633.054 where: short stacking energy: -269.699 Base-Backbone interact. energy: -0.102 local terms energy: -266.457767 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -81.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -886.137931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.137931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.137931 (E_RNA) where: Base-Base interactions energy: -616.390 where: short stacking energy: -267.876 Base-Backbone interact. energy: -0.284 local terms energy: -269.463736 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -78.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -846.533779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.533779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.533779 (E_RNA) where: Base-Base interactions energy: -589.582 where: short stacking energy: -244.985 Base-Backbone interact. energy: -0.513 local terms energy: -256.438705 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -759.196257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.196257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.196257 (E_RNA) where: Base-Base interactions energy: -518.484 where: short stacking energy: -229.357 Base-Backbone interact. energy: -0.226 local terms energy: -240.486268 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -763.506091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.506091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.506091 (E_RNA) where: Base-Base interactions energy: -539.316 where: short stacking energy: -246.363 Base-Backbone interact. energy: -0.118 local terms energy: -224.071507 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -700.519849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.519849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.519849 (E_RNA) where: Base-Base interactions energy: -488.591 where: short stacking energy: -204.310 Base-Backbone interact. energy: -0.092 local terms energy: -211.837563 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -656.511442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.511442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.511442 (E_RNA) where: Base-Base interactions energy: -459.693 where: short stacking energy: -188.543 Base-Backbone interact. energy: -0.369 local terms energy: -196.449484 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -648.416274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.416274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.416274 (E_RNA) where: Base-Base interactions energy: -463.877 where: short stacking energy: -192.272 Base-Backbone interact. energy: -0.511 local terms energy: -184.027598 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -226.045944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.045944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.045944 (E_RNA) where: Base-Base interactions energy: -86.927 where: short stacking energy: -67.096 Base-Backbone interact. energy: -0.239 local terms energy: -138.880283 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: 5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -901.197531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.197531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.197531 (E_RNA) where: Base-Base interactions energy: -619.560 where: short stacking energy: -258.841 Base-Backbone interact. energy: -0.053 local terms energy: -281.584821 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -77.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -891.831142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.831142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.831142 (E_RNA) where: Base-Base interactions energy: -628.120 where: short stacking energy: -261.501 Base-Backbone interact. energy: -0.960 local terms energy: -262.750908 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -75.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -870.990135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.990135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.990135 (E_RNA) where: Base-Base interactions energy: -616.104 where: short stacking energy: -257.625 Base-Backbone interact. energy: -0.046 local terms energy: -254.839644 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -78.557 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -858.625518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.625518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.625518 (E_RNA) where: Base-Base interactions energy: -595.150 where: short stacking energy: -257.693 Base-Backbone interact. energy: -1.658 local terms energy: -261.817381 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -752.021609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.021609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.021609 (E_RNA) where: Base-Base interactions energy: -510.625 where: short stacking energy: -217.769 Base-Backbone interact. energy: -0.089 local terms energy: -241.308108 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -65.260 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -732.401350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.401350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.401350 (E_RNA) where: Base-Base interactions energy: -499.196 where: short stacking energy: -206.278 Base-Backbone interact. energy: -0.261 local terms energy: -232.944639 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -65.383 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: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -695.388307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.388307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.388307 (E_RNA) where: Base-Base interactions energy: -484.316 where: short stacking energy: -193.208 Base-Backbone interact. energy: -0.529 local terms energy: -210.543064 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -677.884733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.884733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.884733 (E_RNA) where: Base-Base interactions energy: -470.402 where: short stacking energy: -191.401 Base-Backbone interact. energy: -0.359 local terms energy: -207.124397 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -639.557545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.557545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.557545 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -179.798 Base-Backbone interact. energy: -0.414 local terms energy: -201.879582 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -205.146516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.146516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.146516 (E_RNA) where: Base-Base interactions energy: -71.074 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.495 local terms energy: -133.577204 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: 8.799 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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -923.687967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.687967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.687967 (E_RNA) where: Base-Base interactions energy: -643.850 where: short stacking energy: -276.149 Base-Backbone interact. energy: -0.134 local terms energy: -279.703302 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -83.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -883.230577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.230577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.230577 (E_RNA) where: Base-Base interactions energy: -614.254 where: short stacking energy: -264.074 Base-Backbone interact. energy: -0.459 local terms energy: -268.517270 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -877.848033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.848033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.848033 (E_RNA) where: Base-Base interactions energy: -618.609 where: short stacking energy: -269.337 Base-Backbone interact. energy: -0.237 local terms energy: -259.002337 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -84.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -874.272722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.272722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.272722 (E_RNA) where: Base-Base interactions energy: -599.263 where: short stacking energy: -246.712 Base-Backbone interact. energy: -0.027 local terms energy: -274.983226 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -79.558 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: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -757.560024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.560024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.560024 (E_RNA) where: Base-Base interactions energy: -515.067 where: short stacking energy: -217.652 Base-Backbone interact. energy: -0.767 local terms energy: -241.726154 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -754.332224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.332224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.332224 (E_RNA) where: Base-Base interactions energy: -522.564 where: short stacking energy: -219.609 Base-Backbone interact. energy: 0.222 local terms energy: -231.989490 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -65.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -715.805536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.805536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.805536 (E_RNA) where: Base-Base interactions energy: -486.066 where: short stacking energy: -207.915 Base-Backbone interact. energy: 0.242 local terms energy: -229.982025 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -63.345 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: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -700.122173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.122173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.122173 (E_RNA) where: Base-Base interactions energy: -473.038 where: short stacking energy: -196.534 Base-Backbone interact. energy: -0.352 local terms energy: -226.732237 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -686.025415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.025415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.025415 (E_RNA) where: Base-Base interactions energy: -479.117 where: short stacking energy: -201.278 Base-Backbone interact. energy: 1.260 local terms energy: -208.168336 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -213.923216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.923216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.923216 (E_RNA) where: Base-Base interactions energy: -74.303 where: short stacking energy: -50.472 Base-Backbone interact. energy: 0.663 local terms energy: -140.283293 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: 11.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -919.025059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.025059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.025059 (E_RNA) where: Base-Base interactions energy: -653.431 where: short stacking energy: -266.161 Base-Backbone interact. energy: -1.499 local terms energy: -264.096031 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -46.629 tors. eta vs tors. theta energy: -80.290 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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -893.846908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.846908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.846908 (E_RNA) where: Base-Base interactions energy: -633.594 where: short stacking energy: -266.753 Base-Backbone interact. energy: -0.050 local terms energy: -260.202908 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -74.352 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -870.927551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.927551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.927551 (E_RNA) where: Base-Base interactions energy: -616.828 where: short stacking energy: -258.952 Base-Backbone interact. energy: 1.088 local terms energy: -255.187599 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -866.311684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.311684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.311684 (E_RNA) where: Base-Base interactions energy: -603.939 where: short stacking energy: -254.261 Base-Backbone interact. energy: -0.369 local terms energy: -262.003361 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -76.248 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: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -733.714504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.714504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.714504 (E_RNA) where: Base-Base interactions energy: -505.280 where: short stacking energy: -203.591 Base-Backbone interact. energy: -0.884 local terms energy: -227.550275 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -62.137 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -738.365677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.365677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.365677 (E_RNA) where: Base-Base interactions energy: -507.603 where: short stacking energy: -215.354 Base-Backbone interact. energy: -0.062 local terms energy: -230.700584 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -702.128886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.128886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.128886 (E_RNA) where: Base-Base interactions energy: -496.657 where: short stacking energy: -202.402 Base-Backbone interact. energy: -0.568 local terms energy: -204.904021 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -705.742182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.742182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.742182 (E_RNA) where: Base-Base interactions energy: -494.309 where: short stacking energy: -204.898 Base-Backbone interact. energy: -0.752 local terms energy: -210.681476 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -54.810 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: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -687.218872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.218872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.218872 (E_RNA) where: Base-Base interactions energy: -472.516 where: short stacking energy: -186.380 Base-Backbone interact. energy: -0.393 local terms energy: -214.310116 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -48.763 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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -210.917221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.917221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.917221 (E_RNA) where: Base-Base interactions energy: -85.122 where: short stacking energy: -50.531 Base-Backbone interact. energy: 2.750 local terms energy: -128.544930 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -29.553 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: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -931.047182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.047182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.047182 (E_RNA) where: Base-Base interactions energy: -644.162 where: short stacking energy: -277.546 Base-Backbone interact. energy: -0.652 local terms energy: -286.232560 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -83.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -897.605876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.605876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.605876 (E_RNA) where: Base-Base interactions energy: -623.796 where: short stacking energy: -266.871 Base-Backbone interact. energy: 0.423 local terms energy: -274.232402 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -80.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -877.751244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.751244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.751244 (E_RNA) where: Base-Base interactions energy: -615.377 where: short stacking energy: -252.607 Base-Backbone interact. energy: -0.082 local terms energy: -262.291694 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -75.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -849.497030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.497030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.497030 (E_RNA) where: Base-Base interactions energy: -596.392 where: short stacking energy: -250.061 Base-Backbone interact. energy: -1.327 local terms energy: -251.778135 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -77.222 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -755.091625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.091625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.091625 (E_RNA) where: Base-Base interactions energy: -529.082 where: short stacking energy: -218.578 Base-Backbone interact. energy: 0.537 local terms energy: -226.547162 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -700.423038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.423038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.423038 (E_RNA) where: Base-Base interactions energy: -479.642 where: short stacking energy: -186.969 Base-Backbone interact. energy: -0.618 local terms energy: -220.162966 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -48.746 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -700.450506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.450506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.450506 (E_RNA) where: Base-Base interactions energy: -485.534 where: short stacking energy: -193.228 Base-Backbone interact. energy: -0.186 local terms energy: -214.730630 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -663.681433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.681433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.681433 (E_RNA) where: Base-Base interactions energy: -460.370 where: short stacking energy: -180.698 Base-Backbone interact. energy: -1.707 local terms energy: -201.605238 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -682.155052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.155052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.155052 (E_RNA) where: Base-Base interactions energy: -488.681 where: short stacking energy: -189.759 Base-Backbone interact. energy: -0.365 local terms energy: -193.108953 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -57.055 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: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -214.359843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.359843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.359843 (E_RNA) where: Base-Base interactions energy: -85.344 where: short stacking energy: -59.458 Base-Backbone interact. energy: 3.565 local terms energy: -132.580954 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: 14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -921.561217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.561217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.561217 (E_RNA) where: Base-Base interactions energy: -644.464 where: short stacking energy: -271.159 Base-Backbone interact. energy: -0.176 local terms energy: -276.921398 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -81.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -900.473491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.473491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.473491 (E_RNA) where: Base-Base interactions energy: -614.825 where: short stacking energy: -272.209 Base-Backbone interact. energy: -0.946 local terms energy: -284.702300 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -81.077 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: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -879.472370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.472370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.472370 (E_RNA) where: Base-Base interactions energy: -610.455 where: short stacking energy: -256.399 Base-Backbone interact. energy: -0.093 local terms energy: -268.924586 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -75.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -851.936990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.936990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.936990 (E_RNA) where: Base-Base interactions energy: -596.363 where: short stacking energy: -241.980 Base-Backbone interact. energy: -0.401 local terms energy: -255.173023 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -76.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -774.850268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.850268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.850268 (E_RNA) where: Base-Base interactions energy: -539.949 where: short stacking energy: -226.894 Base-Backbone interact. energy: -2.218 local terms energy: -232.682432 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -72.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -706.156604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.156604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.156604 (E_RNA) where: Base-Base interactions energy: -490.758 where: short stacking energy: -191.027 Base-Backbone interact. energy: -0.686 local terms energy: -214.713165 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -726.697187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.697187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.697187 (E_RNA) where: Base-Base interactions energy: -499.039 where: short stacking energy: -202.127 Base-Backbone interact. energy: -0.697 local terms energy: -226.961131 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -54.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -707.937031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.937031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.937031 (E_RNA) where: Base-Base interactions energy: -498.447 where: short stacking energy: -208.199 Base-Backbone interact. energy: -0.350 local terms energy: -209.140852 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -57.546 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -648.610585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.610585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.610585 (E_RNA) where: Base-Base interactions energy: -459.822 where: short stacking energy: -185.036 Base-Backbone interact. energy: -0.079 local terms energy: -188.709356 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -46.973 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: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -193.498258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.498258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.498258 (E_RNA) where: Base-Base interactions energy: -79.111 where: short stacking energy: -62.137 Base-Backbone interact. energy: 4.455 local terms energy: -118.843093 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.379 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -912.285553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.285553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.285553 (E_RNA) where: Base-Base interactions energy: -630.407 where: short stacking energy: -273.304 Base-Backbone interact. energy: -0.792 local terms energy: -281.086366 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -81.495 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -914.549932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.549932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.549932 (E_RNA) where: Base-Base interactions energy: -640.989 where: short stacking energy: -274.912 Base-Backbone interact. energy: -0.182 local terms energy: -273.378573 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -83.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -891.249680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.249680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.249680 (E_RNA) where: Base-Base interactions energy: -633.083 where: short stacking energy: -270.679 Base-Backbone interact. energy: -0.025 local terms energy: -258.141154 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -81.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -832.985201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.985201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.985201 (E_RNA) where: Base-Base interactions energy: -597.198 where: short stacking energy: -248.406 Base-Backbone interact. energy: -0.127 local terms energy: -235.660199 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -76.814 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: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -758.310318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.310318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.310318 (E_RNA) where: Base-Base interactions energy: -522.062 where: short stacking energy: -222.321 Base-Backbone interact. energy: -0.756 local terms energy: -235.492066 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -744.028625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.028625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.028625 (E_RNA) where: Base-Base interactions energy: -519.131 where: short stacking energy: -227.283 Base-Backbone interact. energy: -0.077 local terms energy: -224.821153 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -69.429 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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -685.893486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.893486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.893486 (E_RNA) where: Base-Base interactions energy: -478.122 where: short stacking energy: -203.257 Base-Backbone interact. energy: 1.067 local terms energy: -208.838640 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -703.248388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.248388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.248388 (E_RNA) where: Base-Base interactions energy: -486.311 where: short stacking energy: -200.562 Base-Backbone interact. energy: -0.381 local terms energy: -216.556424 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -656.248602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.248602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.248602 (E_RNA) where: Base-Base interactions energy: -457.264 where: short stacking energy: -183.305 Base-Backbone interact. energy: 0.488 local terms energy: -199.473235 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -198.498548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.498548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.498548 (E_RNA) where: Base-Base interactions energy: -72.093 where: short stacking energy: -57.424 Base-Backbone interact. energy: -1.175 local terms energy: -125.230589 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -898.195116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.195116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.195116 (E_RNA) where: Base-Base interactions energy: -633.668 where: short stacking energy: -274.021 Base-Backbone interact. energy: -0.207 local terms energy: -264.320826 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -80.775 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -892.202675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.202675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.202675 (E_RNA) where: Base-Base interactions energy: -630.646 where: short stacking energy: -263.206 Base-Backbone interact. energy: -0.010 local terms energy: -261.546319 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -82.977 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -890.780867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.780867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.780867 (E_RNA) where: Base-Base interactions energy: -630.630 where: short stacking energy: -264.270 Base-Backbone interact. energy: -0.359 local terms energy: -259.791471 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -77.599 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: 317 Temperature: 1.050000 Total energy: -862.878918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.878918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.878918 (E_RNA) where: Base-Base interactions energy: -608.387 where: short stacking energy: -259.183 Base-Backbone interact. energy: -0.669 local terms energy: -253.822828 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -85.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -751.492873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.492873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.492873 (E_RNA) where: Base-Base interactions energy: -510.136 where: short stacking energy: -213.332 Base-Backbone interact. energy: -0.269 local terms energy: -241.087448 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -55.886 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -742.032206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.032206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.032206 (E_RNA) where: Base-Base interactions energy: -524.399 where: short stacking energy: -222.758 Base-Backbone interact. energy: -0.130 local terms energy: -217.502770 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -59.118 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -713.252811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.252811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.252811 (E_RNA) where: Base-Base interactions energy: -470.096 where: short stacking energy: -201.354 Base-Backbone interact. energy: -0.440 local terms energy: -242.716918 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -56.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -702.959862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.959862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.959862 (E_RNA) where: Base-Base interactions energy: -484.231 where: short stacking energy: -192.161 Base-Backbone interact. energy: 0.805 local terms energy: -219.533548 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -661.056640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.056640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.056640 (E_RNA) where: Base-Base interactions energy: -454.712 where: short stacking energy: -191.525 Base-Backbone interact. energy: 2.306 local terms energy: -208.650632 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -52.640 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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -201.283778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.283778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.283778 (E_RNA) where: Base-Base interactions energy: -84.997 where: short stacking energy: -54.223 Base-Backbone interact. energy: 4.133 local terms energy: -120.419401 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: 1.164 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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -911.996017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.996017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.996017 (E_RNA) where: Base-Base interactions energy: -642.484 where: short stacking energy: -279.764 Base-Backbone interact. energy: -0.041 local terms energy: -269.471218 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -84.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -897.604296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.604296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.604296 (E_RNA) where: Base-Base interactions energy: -635.237 where: short stacking energy: -270.518 Base-Backbone interact. energy: 0.244 local terms energy: -262.611236 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -884.727186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.727186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.727186 (E_RNA) where: Base-Base interactions energy: -632.286 where: short stacking energy: -267.341 Base-Backbone interact. energy: 1.331 local terms energy: -253.771303 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -80.540 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -845.400912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.400912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.400912 (E_RNA) where: Base-Base interactions energy: -586.206 where: short stacking energy: -240.507 Base-Backbone interact. energy: 0.826 local terms energy: -260.021846 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -77.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -751.651163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.651163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.651163 (E_RNA) where: Base-Base interactions energy: -515.412 where: short stacking energy: -224.424 Base-Backbone interact. energy: -0.716 local terms energy: -235.522348 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -66.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -731.706997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.706997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.706997 (E_RNA) where: Base-Base interactions energy: -505.170 where: short stacking energy: -229.240 Base-Backbone interact. energy: 2.839 local terms energy: -229.376759 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -69.184 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: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -679.218137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.218137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.218137 (E_RNA) where: Base-Base interactions energy: -466.440 where: short stacking energy: -192.774 Base-Backbone interact. energy: -0.503 local terms energy: -212.276031 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -707.042577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.042577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.042577 (E_RNA) where: Base-Base interactions energy: -482.551 where: short stacking energy: -199.886 Base-Backbone interact. energy: -1.179 local terms energy: -223.311856 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -58.605 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: 318 Temperature: 1.300000 Total energy: -686.046542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.046542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.046542 (E_RNA) where: Base-Base interactions energy: -470.366 where: short stacking energy: -188.852 Base-Backbone interact. energy: -1.701 local terms energy: -213.979471 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -49.648 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: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -217.590321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.590321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.590321 (E_RNA) where: Base-Base interactions energy: -77.155 where: short stacking energy: -65.619 Base-Backbone interact. energy: -1.118 local terms energy: -139.316719 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: 3.957 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -916.832365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.832365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.832365 (E_RNA) where: Base-Base interactions energy: -634.095 where: short stacking energy: -273.254 Base-Backbone interact. energy: -0.138 local terms energy: -282.598778 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -83.826 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -892.348141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.348141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.348141 (E_RNA) where: Base-Base interactions energy: -634.837 where: short stacking energy: -265.847 Base-Backbone interact. energy: -0.285 local terms energy: -257.226024 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -78.341 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: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -874.626482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.626482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.626482 (E_RNA) where: Base-Base interactions energy: -609.542 where: short stacking energy: -258.451 Base-Backbone interact. energy: -0.037 local terms energy: -265.046999 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -75.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -842.266264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.266264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.266264 (E_RNA) where: Base-Base interactions energy: -596.470 where: short stacking energy: -256.797 Base-Backbone interact. energy: -0.134 local terms energy: -245.662095 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -720.416680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.416680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.416680 (E_RNA) where: Base-Base interactions energy: -489.633 where: short stacking energy: -208.660 Base-Backbone interact. energy: -0.349 local terms energy: -230.434473 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -60.592 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -746.725330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.725330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.725330 (E_RNA) where: Base-Base interactions energy: -509.363 where: short stacking energy: -219.982 Base-Backbone interact. energy: -0.279 local terms energy: -237.082977 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -63.350 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: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -710.598653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.598653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.598653 (E_RNA) where: Base-Base interactions energy: -494.639 where: short stacking energy: -204.911 Base-Backbone interact. energy: -0.826 local terms energy: -215.133174 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -53.928 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: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -697.723013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.723013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.723013 (E_RNA) where: Base-Base interactions energy: -483.994 where: short stacking energy: -197.147 Base-Backbone interact. energy: -0.523 local terms energy: -213.206169 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -691.285658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.285658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.285658 (E_RNA) where: Base-Base interactions energy: -494.677 where: short stacking energy: -203.913 Base-Backbone interact. energy: -1.343 local terms energy: -195.265543 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -200.114883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.114883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.114883 (E_RNA) where: Base-Base interactions energy: -72.939 where: short stacking energy: -66.873 Base-Backbone interact. energy: 0.946 local terms energy: -128.121708 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -917.468842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.468842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.468842 (E_RNA) where: Base-Base interactions energy: -653.301 where: short stacking energy: -282.693 Base-Backbone interact. energy: -1.390 local terms energy: -262.777743 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -79.535 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -903.336092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.336092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.336092 (E_RNA) where: Base-Base interactions energy: -628.550 where: short stacking energy: -271.190 Base-Backbone interact. energy: -0.031 local terms energy: -274.754273 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -82.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -872.991816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.991816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.991816 (E_RNA) where: Base-Base interactions energy: -603.140 where: short stacking energy: -264.459 Base-Backbone interact. energy: 0.264 local terms energy: -270.115760 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -865.521804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.521804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.521804 (E_RNA) where: Base-Base interactions energy: -621.635 where: short stacking energy: -256.987 Base-Backbone interact. energy: -0.985 local terms energy: -242.902254 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -77.484 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -766.439633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.439633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.439633 (E_RNA) where: Base-Base interactions energy: -528.544 where: short stacking energy: -232.050 Base-Backbone interact. energy: -0.093 local terms energy: -237.802999 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -65.187 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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -726.148153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.148153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.148153 (E_RNA) where: Base-Base interactions energy: -502.989 where: short stacking energy: -202.195 Base-Backbone interact. energy: -1.013 local terms energy: -222.146340 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -726.288440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.288440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.288440 (E_RNA) where: Base-Base interactions energy: -494.859 where: short stacking energy: -223.672 Base-Backbone interact. energy: -0.094 local terms energy: -231.336046 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -62.527 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -679.526506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.526506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.526506 (E_RNA) where: Base-Base interactions energy: -463.245 where: short stacking energy: -181.063 Base-Backbone interact. energy: -0.372 local terms energy: -215.909118 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -681.300422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.300422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.300422 (E_RNA) where: Base-Base interactions energy: -470.277 where: short stacking energy: -181.163 Base-Backbone interact. energy: -0.172 local terms energy: -210.851196 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -204.146999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.146999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.146999 (E_RNA) where: Base-Base interactions energy: -81.087 where: short stacking energy: -49.809 Base-Backbone interact. energy: -0.336 local terms energy: -122.724200 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: 15.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -915.308020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.308020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.308020 (E_RNA) where: Base-Base interactions energy: -634.515 where: short stacking energy: -264.851 Base-Backbone interact. energy: -0.094 local terms energy: -280.699151 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -79.185 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -875.493922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.493922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.493922 (E_RNA) where: Base-Base interactions energy: -604.940 where: short stacking energy: -253.691 Base-Backbone interact. energy: -0.119 local terms energy: -270.435408 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -82.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -896.588560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.588560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.588560 (E_RNA) where: Base-Base interactions energy: -621.863 where: short stacking energy: -276.558 Base-Backbone interact. energy: -0.310 local terms energy: -274.415563 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -87.925 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -849.895228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.895228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.895228 (E_RNA) where: Base-Base interactions energy: -609.079 where: short stacking energy: -248.247 Base-Backbone interact. energy: -0.319 local terms energy: -240.497254 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -69.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -745.417665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.417665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.417665 (E_RNA) where: Base-Base interactions energy: -500.287 where: short stacking energy: -217.183 Base-Backbone interact. energy: -0.199 local terms energy: -244.931904 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -66.510 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: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -724.104896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.104896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.104896 (E_RNA) where: Base-Base interactions energy: -501.428 where: short stacking energy: -209.105 Base-Backbone interact. energy: -0.743 local terms energy: -221.933897 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -52.072 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -733.715042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.715042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.715042 (E_RNA) where: Base-Base interactions energy: -512.512 where: short stacking energy: -203.168 Base-Backbone interact. energy: -0.241 local terms energy: -220.961597 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -58.682 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: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -706.729277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.729277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.729277 (E_RNA) where: Base-Base interactions energy: -490.549 where: short stacking energy: -190.943 Base-Backbone interact. energy: -0.605 local terms energy: -215.575078 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -53.744 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -670.304242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.304242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.304242 (E_RNA) where: Base-Base interactions energy: -481.956 where: short stacking energy: -199.686 Base-Backbone interact. energy: 0.277 local terms energy: -188.625105 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -51.492 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: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -198.626065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.626065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.626065 (E_RNA) where: Base-Base interactions energy: -65.491 where: short stacking energy: -57.320 Base-Backbone interact. energy: -1.025 local terms energy: -132.109506 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: 3.227 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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -925.843012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.843012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.843012 (E_RNA) where: Base-Base interactions energy: -645.143 where: short stacking energy: -276.730 Base-Backbone interact. energy: -0.328 local terms energy: -280.372346 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -81.592 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -866.537978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.537978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.537978 (E_RNA) where: Base-Base interactions energy: -616.052 where: short stacking energy: -249.684 Base-Backbone interact. energy: 1.563 local terms energy: -252.048977 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -72.753 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -895.758326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.758326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.758326 (E_RNA) where: Base-Base interactions energy: -625.670 where: short stacking energy: -265.937 Base-Backbone interact. energy: -0.003 local terms energy: -270.085413 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -81.546 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -858.058176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.058176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.058176 (E_RNA) where: Base-Base interactions energy: -600.260 where: short stacking energy: -260.262 Base-Backbone interact. energy: -0.070 local terms energy: -257.728732 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -758.461572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.461572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.461572 (E_RNA) where: Base-Base interactions energy: -516.207 where: short stacking energy: -225.762 Base-Backbone interact. energy: 1.367 local terms energy: -243.621934 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -62.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -721.531680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.531680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.531680 (E_RNA) where: Base-Base interactions energy: -498.868 where: short stacking energy: -212.132 Base-Backbone interact. energy: -0.819 local terms energy: -221.844608 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -730.204701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.204701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.204701 (E_RNA) where: Base-Base interactions energy: -500.353 where: short stacking energy: -214.724 Base-Backbone interact. energy: -0.148 local terms energy: -229.703517 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -728.672808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.672808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.672808 (E_RNA) where: Base-Base interactions energy: -492.574 where: short stacking energy: -207.153 Base-Backbone interact. energy: -0.071 local terms energy: -236.027530 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -65.653 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: 322 Temperature: 1.300000 Total energy: -667.066609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.066609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.066609 (E_RNA) where: Base-Base interactions energy: -468.218 where: short stacking energy: -203.771 Base-Backbone interact. energy: 1.952 local terms energy: -200.800739 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -52.796 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: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -223.550514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.550514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.550514 (E_RNA) where: Base-Base interactions energy: -83.878 where: short stacking energy: -45.890 Base-Backbone interact. energy: 1.502 local terms energy: -141.175279 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: 8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -929.811624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.811624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.811624 (E_RNA) where: Base-Base interactions energy: -647.093 where: short stacking energy: -279.715 Base-Backbone interact. energy: -0.094 local terms energy: -282.624161 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -86.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -894.348369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.348369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.348369 (E_RNA) where: Base-Base interactions energy: -621.045 where: short stacking energy: -264.070 Base-Backbone interact. energy: -0.439 local terms energy: -272.864857 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -78.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -861.339346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.339346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.339346 (E_RNA) where: Base-Base interactions energy: -615.642 where: short stacking energy: -259.955 Base-Backbone interact. energy: -0.966 local terms energy: -244.731329 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -851.043599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.043599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.043599 (E_RNA) where: Base-Base interactions energy: -602.030 where: short stacking energy: -253.383 Base-Backbone interact. energy: -0.122 local terms energy: -248.891480 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -71.146 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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -753.322199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.322199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.322199 (E_RNA) where: Base-Base interactions energy: -511.740 where: short stacking energy: -229.666 Base-Backbone interact. energy: -0.889 local terms energy: -240.692531 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -68.896 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -719.721356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.721356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.721356 (E_RNA) where: Base-Base interactions energy: -492.912 where: short stacking energy: -208.718 Base-Backbone interact. energy: -1.079 local terms energy: -225.730284 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -65.943 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -749.732960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.732960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.732960 (E_RNA) where: Base-Base interactions energy: -519.505 where: short stacking energy: -211.356 Base-Backbone interact. energy: -0.856 local terms energy: -229.372747 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -687.745974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.745974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.745974 (E_RNA) where: Base-Base interactions energy: -481.124 where: short stacking energy: -193.678 Base-Backbone interact. energy: -0.395 local terms energy: -206.226341 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -54.508 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -683.133593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.133593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.133593 (E_RNA) where: Base-Base interactions energy: -476.431 where: short stacking energy: -203.112 Base-Backbone interact. energy: 0.652 local terms energy: -207.354478 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -56.199 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: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -237.526741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.526741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.526741 (E_RNA) where: Base-Base interactions energy: -110.274 where: short stacking energy: -67.914 Base-Backbone interact. energy: -1.075 local terms energy: -126.178417 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -924.863563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.863563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.863563 (E_RNA) where: Base-Base interactions energy: -648.843 where: short stacking energy: -281.719 Base-Backbone interact. energy: -0.037 local terms energy: -275.984068 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -81.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -904.021237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.021237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.021237 (E_RNA) where: Base-Base interactions energy: -624.611 where: short stacking energy: -270.217 Base-Backbone interact. energy: -0.639 local terms energy: -278.771785 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -81.254 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -872.384227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.384227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.384227 (E_RNA) where: Base-Base interactions energy: -619.541 where: short stacking energy: -258.143 Base-Backbone interact. energy: -0.122 local terms energy: -252.720452 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -79.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -843.029200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.029200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.029200 (E_RNA) where: Base-Base interactions energy: -594.957 where: short stacking energy: -244.669 Base-Backbone interact. energy: 0.389 local terms energy: -248.460745 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -70.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -740.837243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.837243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.837243 (E_RNA) where: Base-Base interactions energy: -523.763 where: short stacking energy: -220.113 Base-Backbone interact. energy: -0.147 local terms energy: -216.927072 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -725.282119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.282119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.282119 (E_RNA) where: Base-Base interactions energy: -500.053 where: short stacking energy: -209.832 Base-Backbone interact. energy: -0.222 local terms energy: -225.006240 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -60.253 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -732.621135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.621135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.621135 (E_RNA) where: Base-Base interactions energy: -507.751 where: short stacking energy: -209.048 Base-Backbone interact. energy: -1.353 local terms energy: -223.517249 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -56.864 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: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -718.964453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.964453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.964453 (E_RNA) where: Base-Base interactions energy: -508.606 where: short stacking energy: -209.290 Base-Backbone interact. energy: -0.608 local terms energy: -209.749986 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -55.829 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -676.037099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.037099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.037099 (E_RNA) where: Base-Base interactions energy: -481.067 where: short stacking energy: -195.308 Base-Backbone interact. energy: -0.289 local terms energy: -194.680854 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -206.794327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.794327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.794327 (E_RNA) where: Base-Base interactions energy: -92.576 where: short stacking energy: -70.387 Base-Backbone interact. energy: 3.369 local terms energy: -117.587518 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -16.592 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: 325 Temperature: 0.900000 Total energy: -916.477910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.477910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.477910 (E_RNA) where: Base-Base interactions energy: -645.879 where: short stacking energy: -271.244 Base-Backbone interact. energy: -0.245 local terms energy: -270.354762 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -80.153 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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -896.683426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.683426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.683426 (E_RNA) where: Base-Base interactions energy: -642.511 where: short stacking energy: -288.960 Base-Backbone interact. energy: -0.499 local terms energy: -253.673346 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -80.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -881.688257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.688257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.688257 (E_RNA) where: Base-Base interactions energy: -623.285 where: short stacking energy: -273.254 Base-Backbone interact. energy: 0.182 local terms energy: -258.585738 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -79.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -842.439428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.439428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.439428 (E_RNA) where: Base-Base interactions energy: -600.505 where: short stacking energy: -237.923 Base-Backbone interact. energy: -0.963 local terms energy: -240.971421 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -756.880164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.880164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.880164 (E_RNA) where: Base-Base interactions energy: -520.027 where: short stacking energy: -215.192 Base-Backbone interact. energy: -0.072 local terms energy: -236.781395 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -62.691 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -725.434699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.434699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.434699 (E_RNA) where: Base-Base interactions energy: -500.054 where: short stacking energy: -211.275 Base-Backbone interact. energy: 0.930 local terms energy: -226.311084 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -692.042401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.042401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.042401 (E_RNA) where: Base-Base interactions energy: -485.197 where: short stacking energy: -212.702 Base-Backbone interact. energy: -0.083 local terms energy: -206.762466 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -57.612 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -708.996550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.996550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.996550 (E_RNA) where: Base-Base interactions energy: -480.032 where: short stacking energy: -199.944 Base-Backbone interact. energy: -0.133 local terms energy: -228.831402 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -688.138290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.138290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.138290 (E_RNA) where: Base-Base interactions energy: -497.853 where: short stacking energy: -205.758 Base-Backbone interact. energy: 2.324 local terms energy: -192.609370 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -205.989631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.989631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.989631 (E_RNA) where: Base-Base interactions energy: -86.703 where: short stacking energy: -74.539 Base-Backbone interact. energy: 0.977 local terms energy: -120.263114 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -904.564995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.564995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.564995 (E_RNA) where: Base-Base interactions energy: -632.330 where: short stacking energy: -263.160 Base-Backbone interact. energy: -0.183 local terms energy: -272.052122 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -77.886 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -917.847508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.847508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.847508 (E_RNA) where: Base-Base interactions energy: -645.654 where: short stacking energy: -279.951 Base-Backbone interact. energy: -0.506 local terms energy: -271.687686 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -81.280 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -892.875890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.875890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.875890 (E_RNA) where: Base-Base interactions energy: -621.555 where: short stacking energy: -265.062 Base-Backbone interact. energy: -0.367 local terms energy: -270.953488 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -83.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -868.422762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.422762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.422762 (E_RNA) where: Base-Base interactions energy: -615.879 where: short stacking energy: -256.266 Base-Backbone interact. energy: -0.097 local terms energy: -252.447447 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -78.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -743.713562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.713562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.713562 (E_RNA) where: Base-Base interactions energy: -509.594 where: short stacking energy: -211.260 Base-Backbone interact. energy: 1.798 local terms energy: -235.917554 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -59.692 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -728.305016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.305016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.305016 (E_RNA) where: Base-Base interactions energy: -491.876 where: short stacking energy: -204.867 Base-Backbone interact. energy: 0.645 local terms energy: -237.073443 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -703.082466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.082466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.082466 (E_RNA) where: Base-Base interactions energy: -497.210 where: short stacking energy: -207.668 Base-Backbone interact. energy: 0.630 local terms energy: -206.502472 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -668.711990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.711990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.711990 (E_RNA) where: Base-Base interactions energy: -475.677 where: short stacking energy: -197.231 Base-Backbone interact. energy: 0.196 local terms energy: -193.231131 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -53.357 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: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -666.544816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.544816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.544816 (E_RNA) where: Base-Base interactions energy: -459.175 where: short stacking energy: -192.297 Base-Backbone interact. energy: 0.330 local terms energy: -207.699773 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -197.199250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.199250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.199250 (E_RNA) where: Base-Base interactions energy: -79.687 where: short stacking energy: -50.555 Base-Backbone interact. energy: -2.380 local terms energy: -115.132383 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: 15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -919.165672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.165672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.165672 (E_RNA) where: Base-Base interactions energy: -638.848 where: short stacking energy: -267.085 Base-Backbone interact. energy: -0.672 local terms energy: -279.645064 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -81.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -908.393732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.393732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.393732 (E_RNA) where: Base-Base interactions energy: -629.647 where: short stacking energy: -276.198 Base-Backbone interact. energy: -0.643 local terms energy: -278.104208 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -86.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -876.368362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.368362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.368362 (E_RNA) where: Base-Base interactions energy: -625.297 where: short stacking energy: -263.370 Base-Backbone interact. energy: -0.227 local terms energy: -250.843475 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -73.972 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: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -874.012093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.012093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.012093 (E_RNA) where: Base-Base interactions energy: -612.158 where: short stacking energy: -253.444 Base-Backbone interact. energy: -0.215 local terms energy: -261.639418 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -743.856123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.856123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.856123 (E_RNA) where: Base-Base interactions energy: -522.623 where: short stacking energy: -217.237 Base-Backbone interact. energy: -0.424 local terms energy: -220.808954 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -59.818 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: 327 Temperature: 1.150000 Total energy: -728.215621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.215621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.215621 (E_RNA) where: Base-Base interactions energy: -504.259 where: short stacking energy: -210.354 Base-Backbone interact. energy: -0.774 local terms energy: -223.182308 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -63.138 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: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -693.018558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.018558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.018558 (E_RNA) where: Base-Base interactions energy: -473.101 where: short stacking energy: -191.681 Base-Backbone interact. energy: -0.552 local terms energy: -219.365712 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -660.171525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.171525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.171525 (E_RNA) where: Base-Base interactions energy: -465.094 where: short stacking energy: -185.225 Base-Backbone interact. energy: 0.114 local terms energy: -195.191602 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -48.014 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -657.439711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.439711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.439711 (E_RNA) where: Base-Base interactions energy: -453.015 where: short stacking energy: -188.775 Base-Backbone interact. energy: -1.000 local terms energy: -203.424978 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -46.813 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -212.371111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.371111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.371111 (E_RNA) where: Base-Base interactions energy: -83.722 where: short stacking energy: -63.926 Base-Backbone interact. energy: -1.152 local terms energy: -127.497141 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -937.572745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.572745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.572745 (E_RNA) where: Base-Base interactions energy: -660.355 where: short stacking energy: -290.248 Base-Backbone interact. energy: -2.094 local terms energy: -275.123166 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -85.742 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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -886.783902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.783902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.783902 (E_RNA) where: Base-Base interactions energy: -617.094 where: short stacking energy: -267.309 Base-Backbone interact. energy: -0.398 local terms energy: -269.291631 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -79.475 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -895.944160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.944160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.944160 (E_RNA) where: Base-Base interactions energy: -629.431 where: short stacking energy: -268.951 Base-Backbone interact. energy: 0.861 local terms energy: -267.374177 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -78.506 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: 328 Temperature: 1.050000 Total energy: -859.487927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.487927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.487927 (E_RNA) where: Base-Base interactions energy: -604.510 where: short stacking energy: -258.860 Base-Backbone interact. energy: -0.691 local terms energy: -254.286583 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -76.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -776.491384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.491384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.491384 (E_RNA) where: Base-Base interactions energy: -537.369 where: short stacking energy: -238.704 Base-Backbone interact. energy: 0.469 local terms energy: -239.591724 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -69.113 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: 328 Temperature: 1.150000 Total energy: -738.194859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.194859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.194859 (E_RNA) where: Base-Base interactions energy: -518.590 where: short stacking energy: -220.023 Base-Backbone interact. energy: -0.665 local terms energy: -218.939017 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -720.579015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.579015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.579015 (E_RNA) where: Base-Base interactions energy: -510.123 where: short stacking energy: -212.032 Base-Backbone interact. energy: -0.397 local terms energy: -210.058456 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -58.847 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -636.232200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.232200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.232200 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -187.787 Base-Backbone interact. energy: -1.433 local terms energy: -199.433428 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -49.646 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -651.799984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.799984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.799984 (E_RNA) where: Base-Base interactions energy: -454.103 where: short stacking energy: -182.823 Base-Backbone interact. energy: 1.493 local terms energy: -199.190443 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -200.582580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.582580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.582580 (E_RNA) where: Base-Base interactions energy: -59.737 where: short stacking energy: -50.570 Base-Backbone interact. energy: -1.159 local terms energy: -139.686754 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -903.562559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.562559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.562559 (E_RNA) where: Base-Base interactions energy: -634.392 where: short stacking energy: -273.987 Base-Backbone interact. energy: -0.058 local terms energy: -269.112601 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -85.747 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -887.509301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.509301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.509301 (E_RNA) where: Base-Base interactions energy: -622.136 where: short stacking energy: -262.205 Base-Backbone interact. energy: -0.973 local terms energy: -264.400338 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -79.175 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -879.000511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.000511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.000511 (E_RNA) where: Base-Base interactions energy: -615.473 where: short stacking energy: -255.283 Base-Backbone interact. energy: -0.055 local terms energy: -263.472074 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -75.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -852.787597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.787597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.787597 (E_RNA) where: Base-Base interactions energy: -592.981 where: short stacking energy: -254.567 Base-Backbone interact. energy: -0.411 local terms energy: -259.395800 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -77.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -771.894176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.894176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.894176 (E_RNA) where: Base-Base interactions energy: -544.762 where: short stacking energy: -244.445 Base-Backbone interact. energy: -0.196 local terms energy: -226.936385 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -754.161391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.161391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.161391 (E_RNA) where: Base-Base interactions energy: -519.982 where: short stacking energy: -221.504 Base-Backbone interact. energy: -1.806 local terms energy: -232.372885 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -718.585297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.585297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.585297 (E_RNA) where: Base-Base interactions energy: -494.795 where: short stacking energy: -211.551 Base-Backbone interact. energy: -0.168 local terms energy: -223.622704 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -62.548 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: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -668.681239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.681239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.681239 (E_RNA) where: Base-Base interactions energy: -473.073 where: short stacking energy: -189.174 Base-Backbone interact. energy: -0.958 local terms energy: -194.650700 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -675.080672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.080672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.080672 (E_RNA) where: Base-Base interactions energy: -478.058 where: short stacking energy: -190.821 Base-Backbone interact. energy: -0.517 local terms energy: -196.505540 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -205.163083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.163083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.163083 (E_RNA) where: Base-Base interactions energy: -59.720 where: short stacking energy: -55.824 Base-Backbone interact. energy: 0.832 local terms energy: -146.275149 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -34.214 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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -918.094451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.094451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.094451 (E_RNA) where: Base-Base interactions energy: -641.978 where: short stacking energy: -281.490 Base-Backbone interact. energy: -0.004 local terms energy: -276.112522 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -86.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -909.115718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.115718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.115718 (E_RNA) where: Base-Base interactions energy: -635.180 where: short stacking energy: -278.356 Base-Backbone interact. energy: 0.488 local terms energy: -274.423502 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -87.486 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -870.668086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.668086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.668086 (E_RNA) where: Base-Base interactions energy: -608.146 where: short stacking energy: -255.767 Base-Backbone interact. energy: -0.100 local terms energy: -262.422018 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -71.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -837.975524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.975524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.975524 (E_RNA) where: Base-Base interactions energy: -581.519 where: short stacking energy: -252.409 Base-Backbone interact. energy: -0.079 local terms energy: -256.378093 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -748.250507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.250507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.250507 (E_RNA) where: Base-Base interactions energy: -528.923 where: short stacking energy: -220.520 Base-Backbone interact. energy: 0.044 local terms energy: -219.371117 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -764.247965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.247965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.247965 (E_RNA) where: Base-Base interactions energy: -535.817 where: short stacking energy: -229.804 Base-Backbone interact. energy: -0.103 local terms energy: -228.327710 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -61.237 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -732.268262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.268262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.268262 (E_RNA) where: Base-Base interactions energy: -494.787 where: short stacking energy: -206.686 Base-Backbone interact. energy: 1.194 local terms energy: -238.675494 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -685.667702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.667702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.667702 (E_RNA) where: Base-Base interactions energy: -462.554 where: short stacking energy: -186.951 Base-Backbone interact. energy: 0.549 local terms energy: -223.662686 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -667.325772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.325772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.325772 (E_RNA) where: Base-Base interactions energy: -473.033 where: short stacking energy: -180.849 Base-Backbone interact. energy: -0.404 local terms energy: -193.888219 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -184.270920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.270920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.270920 (E_RNA) where: Base-Base interactions energy: -59.586 where: short stacking energy: -47.519 Base-Backbone interact. energy: -2.205 local terms energy: -122.479593 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: 9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -908.414215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.414215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.414215 (E_RNA) where: Base-Base interactions energy: -631.392 where: short stacking energy: -265.726 Base-Backbone interact. energy: -0.303 local terms energy: -276.718690 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -79.370 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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -905.345378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.345378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.345378 (E_RNA) where: Base-Base interactions energy: -626.569 where: short stacking energy: -270.084 Base-Backbone interact. energy: -0.102 local terms energy: -278.675039 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -82.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -875.571284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.571284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.571284 (E_RNA) where: Base-Base interactions energy: -607.160 where: short stacking energy: -264.861 Base-Backbone interact. energy: -0.309 local terms energy: -268.102470 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -830.689528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.689528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.689528 (E_RNA) where: Base-Base interactions energy: -574.766 where: short stacking energy: -241.523 Base-Backbone interact. energy: -0.957 local terms energy: -254.966479 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -75.060 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: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -750.818118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.818118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.818118 (E_RNA) where: Base-Base interactions energy: -526.129 where: short stacking energy: -219.284 Base-Backbone interact. energy: 0.184 local terms energy: -224.873199 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -62.111 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -742.145588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.145588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.145588 (E_RNA) where: Base-Base interactions energy: -509.991 where: short stacking energy: -226.838 Base-Backbone interact. energy: -0.117 local terms energy: -232.037536 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -63.755 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -704.951314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.951314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.951314 (E_RNA) where: Base-Base interactions energy: -491.466 where: short stacking energy: -200.129 Base-Backbone interact. energy: 1.226 local terms energy: -214.711261 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -54.670 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -698.737217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.737217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.737217 (E_RNA) where: Base-Base interactions energy: -464.336 where: short stacking energy: -186.552 Base-Backbone interact. energy: 1.130 local terms energy: -235.531161 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -61.995 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: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -644.983378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.983378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.983378 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -176.588 Base-Backbone interact. energy: -0.707 local terms energy: -200.302396 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -49.086 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -211.646267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.646267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.646267 (E_RNA) where: Base-Base interactions energy: -79.282 where: short stacking energy: -66.327 Base-Backbone interact. energy: 1.019 local terms energy: -133.383332 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -909.953161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.953161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.953161 (E_RNA) where: Base-Base interactions energy: -632.458 where: short stacking energy: -277.073 Base-Backbone interact. energy: -0.169 local terms energy: -277.326205 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -82.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -903.137305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.137305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.137305 (E_RNA) where: Base-Base interactions energy: -643.988 where: short stacking energy: -281.175 Base-Backbone interact. energy: -0.016 local terms energy: -259.133031 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -82.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -893.820138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.820138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.820138 (E_RNA) where: Base-Base interactions energy: -617.399 where: short stacking energy: -264.180 Base-Backbone interact. energy: -1.370 local terms energy: -275.050807 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -76.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -841.507368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.507368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.507368 (E_RNA) where: Base-Base interactions energy: -581.382 where: short stacking energy: -238.414 Base-Backbone interact. energy: -0.533 local terms energy: -259.592767 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -71.450 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -772.960022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.960022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.960022 (E_RNA) where: Base-Base interactions energy: -534.006 where: short stacking energy: -224.672 Base-Backbone interact. energy: -0.293 local terms energy: -238.661112 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -745.502429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.502429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.502429 (E_RNA) where: Base-Base interactions energy: -515.822 where: short stacking energy: -212.350 Base-Backbone interact. energy: -0.131 local terms energy: -229.550275 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -726.042709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.042709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.042709 (E_RNA) where: Base-Base interactions energy: -494.451 where: short stacking energy: -224.722 Base-Backbone interact. energy: 3.247 local terms energy: -234.838862 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -676.830775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.830775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.830775 (E_RNA) where: Base-Base interactions energy: -469.736 where: short stacking energy: -193.202 Base-Backbone interact. energy: -0.873 local terms energy: -206.222373 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -51.558 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -647.812451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.812451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.812451 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -184.756 Base-Backbone interact. energy: 0.046 local terms energy: -201.014236 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -213.319552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.319552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.319552 (E_RNA) where: Base-Base interactions energy: -68.907 where: short stacking energy: -61.921 Base-Backbone interact. energy: -1.298 local terms energy: -143.114708 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -26.159 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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -925.187334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.187334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.187334 (E_RNA) where: Base-Base interactions energy: -641.138 where: short stacking energy: -269.662 Base-Backbone interact. energy: -0.202 local terms energy: -283.847098 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -83.840 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -893.277545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.277545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.277545 (E_RNA) where: Base-Base interactions energy: -625.749 where: short stacking energy: -273.989 Base-Backbone interact. energy: -0.593 local terms energy: -266.935259 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -84.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -874.856196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.856196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.856196 (E_RNA) where: Base-Base interactions energy: -617.551 where: short stacking energy: -266.305 Base-Backbone interact. energy: -0.760 local terms energy: -256.545280 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -79.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -847.444689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.444689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.444689 (E_RNA) where: Base-Base interactions energy: -592.001 where: short stacking energy: -242.011 Base-Backbone interact. energy: -0.816 local terms energy: -254.627378 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -72.928 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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -760.083246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.083246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.083246 (E_RNA) where: Base-Base interactions energy: -514.771 where: short stacking energy: -214.187 Base-Backbone interact. energy: -0.492 local terms energy: -244.820139 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -67.950 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -733.025150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.025150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.025150 (E_RNA) where: Base-Base interactions energy: -508.558 where: short stacking energy: -222.325 Base-Backbone interact. energy: -0.122 local terms energy: -224.344448 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -721.369498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.369498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.369498 (E_RNA) where: Base-Base interactions energy: -501.011 where: short stacking energy: -206.763 Base-Backbone interact. energy: -0.456 local terms energy: -219.902492 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -686.711593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.711593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.711593 (E_RNA) where: Base-Base interactions energy: -474.507 where: short stacking energy: -183.602 Base-Backbone interact. energy: 1.564 local terms energy: -213.768868 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -664.429789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.429789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.429789 (E_RNA) where: Base-Base interactions energy: -461.165 where: short stacking energy: -187.157 Base-Backbone interact. energy: -0.819 local terms energy: -202.445101 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -214.839405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.839405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.839405 (E_RNA) where: Base-Base interactions energy: -65.678 where: short stacking energy: -54.446 Base-Backbone interact. energy: -0.959 local terms energy: -148.202772 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: 5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -921.059009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.059009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.059009 (E_RNA) where: Base-Base interactions energy: -643.503 where: short stacking energy: -277.064 Base-Backbone interact. energy: -0.115 local terms energy: -277.441388 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -87.235 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -895.569507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.569507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.569507 (E_RNA) where: Base-Base interactions energy: -629.265 where: short stacking energy: -269.775 Base-Backbone interact. energy: -0.818 local terms energy: -265.486443 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -79.272 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -860.559786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.559786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.559786 (E_RNA) where: Base-Base interactions energy: -603.488 where: short stacking energy: -261.986 Base-Backbone interact. energy: -0.075 local terms energy: -256.996209 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -83.120 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -848.459889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.459889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.459889 (E_RNA) where: Base-Base interactions energy: -597.862 where: short stacking energy: -243.787 Base-Backbone interact. energy: -0.239 local terms energy: -250.359214 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -77.320 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: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -755.019848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.019848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.019848 (E_RNA) where: Base-Base interactions energy: -525.149 where: short stacking energy: -225.345 Base-Backbone interact. energy: -0.122 local terms energy: -229.748638 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -747.524527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.524527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.524527 (E_RNA) where: Base-Base interactions energy: -492.614 where: short stacking energy: -209.716 Base-Backbone interact. energy: -0.275 local terms energy: -254.635929 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -720.088313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.088313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.088313 (E_RNA) where: Base-Base interactions energy: -495.453 where: short stacking energy: -211.084 Base-Backbone interact. energy: -1.541 local terms energy: -223.094351 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -709.873817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.873817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.873817 (E_RNA) where: Base-Base interactions energy: -496.524 where: short stacking energy: -204.764 Base-Backbone interact. energy: -0.873 local terms energy: -212.476893 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -54.915 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: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -641.496303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.496303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.496303 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -175.531 Base-Backbone interact. energy: 0.025 local terms energy: -205.914306 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -219.380407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.380407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.380407 (E_RNA) where: Base-Base interactions energy: -69.378 where: short stacking energy: -46.191 Base-Backbone interact. energy: 0.475 local terms energy: -150.477499 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: 6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -928.984597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.984597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.984597 (E_RNA) where: Base-Base interactions energy: -642.674 where: short stacking energy: -282.201 Base-Backbone interact. energy: -0.446 local terms energy: -285.865016 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -85.218 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -906.011504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.011504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.011504 (E_RNA) where: Base-Base interactions energy: -626.038 where: short stacking energy: -267.960 Base-Backbone interact. energy: -0.055 local terms energy: -279.918039 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -79.818 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: 335 Temperature: 1.000000 Total energy: -870.362110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.362110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.362110 (E_RNA) where: Base-Base interactions energy: -617.691 where: short stacking energy: -247.921 Base-Backbone interact. energy: -1.193 local terms energy: -251.477884 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -71.229 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -859.109562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.109562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.109562 (E_RNA) where: Base-Base interactions energy: -612.144 where: short stacking energy: -248.597 Base-Backbone interact. energy: -0.091 local terms energy: -246.874089 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -70.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -755.670370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.670370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.670370 (E_RNA) where: Base-Base interactions energy: -512.673 where: short stacking energy: -219.047 Base-Backbone interact. energy: -0.263 local terms energy: -242.734215 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -60.997 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -744.314670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.314670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.314670 (E_RNA) where: Base-Base interactions energy: -508.530 where: short stacking energy: -213.696 Base-Backbone interact. energy: -1.317 local terms energy: -234.466934 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -57.492 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: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -719.358945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.358945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.358945 (E_RNA) where: Base-Base interactions energy: -510.172 where: short stacking energy: -217.321 Base-Backbone interact. energy: -0.820 local terms energy: -208.366983 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -695.981518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.981518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.981518 (E_RNA) where: Base-Base interactions energy: -483.425 where: short stacking energy: -198.951 Base-Backbone interact. energy: -1.048 local terms energy: -211.508925 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -657.037840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.037840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.037840 (E_RNA) where: Base-Base interactions energy: -460.559 where: short stacking energy: -191.131 Base-Backbone interact. energy: -0.464 local terms energy: -196.014795 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -211.873663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.873663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.873663 (E_RNA) where: Base-Base interactions energy: -63.793 where: short stacking energy: -56.146 Base-Backbone interact. energy: -0.613 local terms energy: -147.467066 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -902.360527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.360527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.360527 (E_RNA) where: Base-Base interactions energy: -633.275 where: short stacking energy: -261.375 Base-Backbone interact. energy: -0.042 local terms energy: -269.043286 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -79.630 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -898.382079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.382079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.382079 (E_RNA) where: Base-Base interactions energy: -638.285 where: short stacking energy: -270.973 Base-Backbone interact. energy: -0.278 local terms energy: -259.819309 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -84.912 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: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -858.049146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.049146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.049146 (E_RNA) where: Base-Base interactions energy: -607.855 where: short stacking energy: -245.704 Base-Backbone interact. energy: -0.071 local terms energy: -250.123200 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -69.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -840.587077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.587077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.587077 (E_RNA) where: Base-Base interactions energy: -588.958 where: short stacking energy: -242.527 Base-Backbone interact. energy: -0.337 local terms energy: -251.291571 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -72.499 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -752.642030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.642030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.642030 (E_RNA) where: Base-Base interactions energy: -522.945 where: short stacking energy: -223.733 Base-Backbone interact. energy: -0.490 local terms energy: -229.206638 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -718.079141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.079141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.079141 (E_RNA) where: Base-Base interactions energy: -510.928 where: short stacking energy: -223.062 Base-Backbone interact. energy: 0.222 local terms energy: -207.372977 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -681.431116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.431116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.431116 (E_RNA) where: Base-Base interactions energy: -484.542 where: short stacking energy: -214.296 Base-Backbone interact. energy: 1.860 local terms energy: -198.749085 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -700.913101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.913101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.913101 (E_RNA) where: Base-Base interactions energy: -477.466 where: short stacking energy: -192.717 Base-Backbone interact. energy: -0.067 local terms energy: -223.380929 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -57.364 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: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -648.978765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.978765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.978765 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -176.238 Base-Backbone interact. energy: -1.427 local terms energy: -205.033604 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -217.627399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.627399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.627399 (E_RNA) where: Base-Base interactions energy: -56.642 where: short stacking energy: -58.233 Base-Backbone interact. energy: -1.931 local terms energy: -159.054290 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -904.532650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.532650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.532650 (E_RNA) where: Base-Base interactions energy: -623.365 where: short stacking energy: -275.353 Base-Backbone interact. energy: -0.053 local terms energy: -281.115033 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -79.993 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -880.286756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.286756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.286756 (E_RNA) where: Base-Base interactions energy: -620.653 where: short stacking energy: -257.215 Base-Backbone interact. energy: -0.243 local terms energy: -259.391401 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -75.122 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -902.675709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.675709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.675709 (E_RNA) where: Base-Base interactions energy: -637.381 where: short stacking energy: -271.892 Base-Backbone interact. energy: 0.126 local terms energy: -265.420843 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -77.580 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -837.059359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.059359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.059359 (E_RNA) where: Base-Base interactions energy: -597.037 where: short stacking energy: -250.998 Base-Backbone interact. energy: 0.784 local terms energy: -240.806013 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -72.826 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -734.821801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.821801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.821801 (E_RNA) where: Base-Base interactions energy: -506.062 where: short stacking energy: -199.633 Base-Backbone interact. energy: 1.084 local terms energy: -229.843759 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -730.547133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.547133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.547133 (E_RNA) where: Base-Base interactions energy: -503.345 where: short stacking energy: -204.901 Base-Backbone interact. energy: -0.275 local terms energy: -226.927091 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -56.197 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -674.288299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.288299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.288299 (E_RNA) where: Base-Base interactions energy: -459.344 where: short stacking energy: -199.907 Base-Backbone interact. energy: -0.175 local terms energy: -214.768915 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -711.884169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.884169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.884169 (E_RNA) where: Base-Base interactions energy: -500.045 where: short stacking energy: -210.469 Base-Backbone interact. energy: -0.317 local terms energy: -211.522950 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -629.811915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.811915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.811915 (E_RNA) where: Base-Base interactions energy: -436.937 where: short stacking energy: -186.107 Base-Backbone interact. energy: -2.062 local terms energy: -190.812472 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -202.207682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.207682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.207682 (E_RNA) where: Base-Base interactions energy: -77.006 where: short stacking energy: -52.039 Base-Backbone interact. energy: -1.626 local terms energy: -123.576280 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: 6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -913.959231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.959231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.959231 (E_RNA) where: Base-Base interactions energy: -628.922 where: short stacking energy: -260.525 Base-Backbone interact. energy: -0.416 local terms energy: -284.621223 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -876.387179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.387179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.387179 (E_RNA) where: Base-Base interactions energy: -613.037 where: short stacking energy: -252.773 Base-Backbone interact. energy: 0.124 local terms energy: -263.473831 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -74.404 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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -886.756897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.756897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.756897 (E_RNA) where: Base-Base interactions energy: -617.040 where: short stacking energy: -266.077 Base-Backbone interact. energy: 0.235 local terms energy: -269.952067 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -83.540 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -829.222777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.222777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.222777 (E_RNA) where: Base-Base interactions energy: -577.946 where: short stacking energy: -239.226 Base-Backbone interact. energy: -0.007 local terms energy: -251.269235 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -764.123377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.123377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.123377 (E_RNA) where: Base-Base interactions energy: -537.373 where: short stacking energy: -230.309 Base-Backbone interact. energy: -0.136 local terms energy: -226.614700 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -728.715581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.715581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.715581 (E_RNA) where: Base-Base interactions energy: -515.795 where: short stacking energy: -194.502 Base-Backbone interact. energy: -0.883 local terms energy: -212.037233 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -709.584958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.584958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.584958 (E_RNA) where: Base-Base interactions energy: -482.657 where: short stacking energy: -198.747 Base-Backbone interact. energy: -1.022 local terms energy: -225.905630 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -56.156 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: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -691.427530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.427530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.427530 (E_RNA) where: Base-Base interactions energy: -484.222 where: short stacking energy: -198.408 Base-Backbone interact. energy: 5.311 local terms energy: -212.516666 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -662.808273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.808273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.808273 (E_RNA) where: Base-Base interactions energy: -467.013 where: short stacking energy: -192.325 Base-Backbone interact. energy: 0.729 local terms energy: -196.524910 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.101 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -205.251747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.251747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.251747 (E_RNA) where: Base-Base interactions energy: -73.129 where: short stacking energy: -52.754 Base-Backbone interact. energy: -0.121 local terms energy: -132.002447 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -896.607607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.607607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.607607 (E_RNA) where: Base-Base interactions energy: -630.027 where: short stacking energy: -272.834 Base-Backbone interact. energy: -0.622 local terms energy: -265.958766 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -76.509 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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -884.489449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.489449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.489449 (E_RNA) where: Base-Base interactions energy: -625.242 where: short stacking energy: -266.809 Base-Backbone interact. energy: -0.035 local terms energy: -259.213032 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -79.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -865.528210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.528210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.528210 (E_RNA) where: Base-Base interactions energy: -617.947 where: short stacking energy: -259.358 Base-Backbone interact. energy: -0.778 local terms energy: -246.803108 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -76.750 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: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -836.976852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.976852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.976852 (E_RNA) where: Base-Base interactions energy: -583.718 where: short stacking energy: -242.684 Base-Backbone interact. energy: -0.255 local terms energy: -253.003740 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -73.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -742.626971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.626971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.626971 (E_RNA) where: Base-Base interactions energy: -516.790 where: short stacking energy: -218.809 Base-Backbone interact. energy: -0.663 local terms energy: -225.173714 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -57.137 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: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -724.707134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.707134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.707134 (E_RNA) where: Base-Base interactions energy: -511.793 where: short stacking energy: -218.801 Base-Backbone interact. energy: -0.233 local terms energy: -212.680506 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -724.872479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.872479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.872479 (E_RNA) where: Base-Base interactions energy: -504.068 where: short stacking energy: -214.559 Base-Backbone interact. energy: -0.009 local terms energy: -220.795950 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -701.957029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.957029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.957029 (E_RNA) where: Base-Base interactions energy: -499.827 where: short stacking energy: -200.359 Base-Backbone interact. energy: -0.347 local terms energy: -201.783835 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.704 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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -677.195571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.195571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.195571 (E_RNA) where: Base-Base interactions energy: -464.836 where: short stacking energy: -189.607 Base-Backbone interact. energy: 0.172 local terms energy: -212.531266 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -195.286297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.286297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.286297 (E_RNA) where: Base-Base interactions energy: -83.811 where: short stacking energy: -76.441 Base-Backbone interact. energy: 0.698 local terms energy: -112.174092 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: 14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -906.242509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.242509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.242509 (E_RNA) where: Base-Base interactions energy: -636.062 where: short stacking energy: -266.337 Base-Backbone interact. energy: 1.464 local terms energy: -271.644605 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -82.814 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -882.284583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.284583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.284583 (E_RNA) where: Base-Base interactions energy: -613.275 where: short stacking energy: -258.407 Base-Backbone interact. energy: 3.134 local terms energy: -272.142822 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -75.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -890.048828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.048828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.048828 (E_RNA) where: Base-Base interactions energy: -615.617 where: short stacking energy: -263.267 Base-Backbone interact. energy: -0.412 local terms energy: -274.019719 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -82.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -848.399885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.399885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.399885 (E_RNA) where: Base-Base interactions energy: -593.885 where: short stacking energy: -248.145 Base-Backbone interact. energy: -0.181 local terms energy: -254.333612 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -76.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -723.783446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.783446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.783446 (E_RNA) where: Base-Base interactions energy: -505.900 where: short stacking energy: -200.569 Base-Backbone interact. energy: 2.322 local terms energy: -220.205780 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -54.134 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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -735.287786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.287786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.287786 (E_RNA) where: Base-Base interactions energy: -513.367 where: short stacking energy: -223.443 Base-Backbone interact. energy: 3.362 local terms energy: -225.282615 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -62.859 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -725.592624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.592624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.592624 (E_RNA) where: Base-Base interactions energy: -505.305 where: short stacking energy: -220.386 Base-Backbone interact. energy: 3.651 local terms energy: -223.938351 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -62.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -700.334413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.334413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.334413 (E_RNA) where: Base-Base interactions energy: -483.740 where: short stacking energy: -195.787 Base-Backbone interact. energy: -0.363 local terms energy: -216.231920 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -632.213333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.213333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.213333 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -190.142 Base-Backbone interact. energy: -0.159 local terms energy: -190.568867 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -204.328257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.328257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.328257 (E_RNA) where: Base-Base interactions energy: -69.623 where: short stacking energy: -61.465 Base-Backbone interact. energy: 1.277 local terms energy: -135.981938 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: 7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -896.438491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.438491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.438491 (E_RNA) where: Base-Base interactions energy: -638.053 where: short stacking energy: -275.271 Base-Backbone interact. energy: -0.974 local terms energy: -257.411677 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -74.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -889.228284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.228284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.228284 (E_RNA) where: Base-Base interactions energy: -633.516 where: short stacking energy: -264.003 Base-Backbone interact. energy: -0.036 local terms energy: -255.676635 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -847.770339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.770339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.770339 (E_RNA) where: Base-Base interactions energy: -593.383 where: short stacking energy: -250.361 Base-Backbone interact. energy: -0.163 local terms energy: -254.224356 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -846.164482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.164482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.164482 (E_RNA) where: Base-Base interactions energy: -600.489 where: short stacking energy: -247.382 Base-Backbone interact. energy: -0.111 local terms energy: -245.564075 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -79.991 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -744.182456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.182456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.182456 (E_RNA) where: Base-Base interactions energy: -512.555 where: short stacking energy: -218.100 Base-Backbone interact. energy: -0.324 local terms energy: -231.303295 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -66.308 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: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -734.552246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.552246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.552246 (E_RNA) where: Base-Base interactions energy: -495.204 where: short stacking energy: -204.371 Base-Backbone interact. energy: -0.590 local terms energy: -238.758198 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -52.983 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -707.451813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.451813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.451813 (E_RNA) where: Base-Base interactions energy: -485.378 where: short stacking energy: -208.246 Base-Backbone interact. energy: -0.090 local terms energy: -221.984388 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -55.106 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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -697.854530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.854530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.854530 (E_RNA) where: Base-Base interactions energy: -478.479 where: short stacking energy: -198.783 Base-Backbone interact. energy: 0.886 local terms energy: -220.260624 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -57.523 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: 341 Temperature: 1.300000 Total energy: -658.358464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.358464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.358464 (E_RNA) where: Base-Base interactions energy: -445.385 where: short stacking energy: -186.235 Base-Backbone interact. energy: -0.521 local terms energy: -212.452088 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -197.074031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.074031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.074031 (E_RNA) where: Base-Base interactions energy: -78.421 where: short stacking energy: -50.480 Base-Backbone interact. energy: 0.460 local terms energy: -119.112930 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: 9.491 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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -934.395309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.395309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.395309 (E_RNA) where: Base-Base interactions energy: -647.688 where: short stacking energy: -285.374 Base-Backbone interact. energy: -0.424 local terms energy: -286.283184 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -85.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -893.164173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.164173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.164173 (E_RNA) where: Base-Base interactions energy: -630.051 where: short stacking energy: -270.990 Base-Backbone interact. energy: -0.470 local terms energy: -262.643108 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -880.548275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.548275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.548275 (E_RNA) where: Base-Base interactions energy: -622.995 where: short stacking energy: -252.949 Base-Backbone interact. energy: -0.916 local terms energy: -256.637368 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -78.429 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -845.762435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.762435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.762435 (E_RNA) where: Base-Base interactions energy: -601.629 where: short stacking energy: -255.287 Base-Backbone interact. energy: 0.004 local terms energy: -244.138353 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -78.094 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: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -747.835815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.835815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.835815 (E_RNA) where: Base-Base interactions energy: -532.388 where: short stacking energy: -208.714 Base-Backbone interact. energy: -1.645 local terms energy: -213.802617 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -55.482 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -742.180768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.180768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.180768 (E_RNA) where: Base-Base interactions energy: -501.353 where: short stacking energy: -221.933 Base-Backbone interact. energy: 0.144 local terms energy: -240.971156 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -59.118 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: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -711.835015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.835015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.835015 (E_RNA) where: Base-Base interactions energy: -492.005 where: short stacking energy: -204.626 Base-Backbone interact. energy: -1.259 local terms energy: -218.571114 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -707.460246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.460246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.460246 (E_RNA) where: Base-Base interactions energy: -495.593 where: short stacking energy: -213.797 Base-Backbone interact. energy: -1.503 local terms energy: -210.364814 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -685.909158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.909158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.909158 (E_RNA) where: Base-Base interactions energy: -485.406 where: short stacking energy: -213.632 Base-Backbone interact. energy: 0.298 local terms energy: -200.801483 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -57.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -212.745634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.745634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.745634 (E_RNA) where: Base-Base interactions energy: -86.241 where: short stacking energy: -64.469 Base-Backbone interact. energy: -0.509 local terms energy: -125.995467 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -925.699787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.699787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.699787 (E_RNA) where: Base-Base interactions energy: -654.701 where: short stacking energy: -282.278 Base-Backbone interact. energy: -0.164 local terms energy: -270.834879 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -84.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -904.965033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.965033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.965033 (E_RNA) where: Base-Base interactions energy: -635.239 where: short stacking energy: -264.360 Base-Backbone interact. energy: -0.879 local terms energy: -268.847436 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -80.114 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -890.441026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.441026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.441026 (E_RNA) where: Base-Base interactions energy: -626.856 where: short stacking energy: -255.751 Base-Backbone interact. energy: -0.223 local terms energy: -263.361517 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -78.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -840.809965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.809965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.809965 (E_RNA) where: Base-Base interactions energy: -587.491 where: short stacking energy: -238.001 Base-Backbone interact. energy: -0.822 local terms energy: -252.496572 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -74.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -754.047287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.047287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.047287 (E_RNA) where: Base-Base interactions energy: -516.484 where: short stacking energy: -224.257 Base-Backbone interact. energy: -0.610 local terms energy: -236.952826 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -65.901 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: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -717.228042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.228042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.228042 (E_RNA) where: Base-Base interactions energy: -487.437 where: short stacking energy: -201.551 Base-Backbone interact. energy: 0.784 local terms energy: -230.574901 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -719.324414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.324414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.324414 (E_RNA) where: Base-Base interactions energy: -512.074 where: short stacking energy: -207.547 Base-Backbone interact. energy: -0.345 local terms energy: -206.905020 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -701.697463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.697463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.697463 (E_RNA) where: Base-Base interactions energy: -489.513 where: short stacking energy: -195.344 Base-Backbone interact. energy: 0.787 local terms energy: -212.971422 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -685.222758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.222758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.222758 (E_RNA) where: Base-Base interactions energy: -471.265 where: short stacking energy: -194.462 Base-Backbone interact. energy: -0.508 local terms energy: -213.449657 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -202.375656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.375656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.375656 (E_RNA) where: Base-Base interactions energy: -72.813 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.158 local terms energy: -129.405375 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -902.383609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.383609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.383609 (E_RNA) where: Base-Base interactions energy: -632.476 where: short stacking energy: -275.205 Base-Backbone interact. energy: -0.133 local terms energy: -269.774476 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -78.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -886.011383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.011383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.011383 (E_RNA) where: Base-Base interactions energy: -617.804 where: short stacking energy: -264.930 Base-Backbone interact. energy: -0.218 local terms energy: -267.988701 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -85.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -900.172822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.172822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.172822 (E_RNA) where: Base-Base interactions energy: -633.107 where: short stacking energy: -277.713 Base-Backbone interact. energy: -0.321 local terms energy: -266.745202 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -80.149 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -853.865276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.865276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.865276 (E_RNA) where: Base-Base interactions energy: -591.417 where: short stacking energy: -238.824 Base-Backbone interact. energy: -0.167 local terms energy: -262.281216 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -70.862 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -753.641882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.641882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.641882 (E_RNA) where: Base-Base interactions energy: -517.639 where: short stacking energy: -219.735 Base-Backbone interact. energy: -0.188 local terms energy: -235.815340 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -65.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -739.426487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.426487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.426487 (E_RNA) where: Base-Base interactions energy: -513.791 where: short stacking energy: -219.809 Base-Backbone interact. energy: 0.407 local terms energy: -226.042529 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -65.438 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -715.634830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.634830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.634830 (E_RNA) where: Base-Base interactions energy: -512.834 where: short stacking energy: -215.146 Base-Backbone interact. energy: -0.378 local terms energy: -202.422625 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -706.467925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.467925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.467925 (E_RNA) where: Base-Base interactions energy: -491.010 where: short stacking energy: -204.262 Base-Backbone interact. energy: -0.882 local terms energy: -214.575670 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -54.763 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: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -649.867842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.867842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.867842 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -183.274 Base-Backbone interact. energy: -1.141 local terms energy: -209.100165 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -206.096721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.096721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.096721 (E_RNA) where: Base-Base interactions energy: -58.136 where: short stacking energy: -41.789 Base-Backbone interact. energy: -2.775 local terms energy: -145.185553 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: 10.662 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: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -894.820175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.820175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.820175 (E_RNA) where: Base-Base interactions energy: -620.489 where: short stacking energy: -258.386 Base-Backbone interact. energy: -0.486 local terms energy: -273.844843 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -882.051783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.051783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.051783 (E_RNA) where: Base-Base interactions energy: -626.346 where: short stacking energy: -261.176 Base-Backbone interact. energy: 0.096 local terms energy: -255.801664 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -78.096 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -862.711287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.711287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.711287 (E_RNA) where: Base-Base interactions energy: -609.821 where: short stacking energy: -259.596 Base-Backbone interact. energy: -0.096 local terms energy: -252.794184 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -859.841822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.841822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.841822 (E_RNA) where: Base-Base interactions energy: -604.229 where: short stacking energy: -254.924 Base-Backbone interact. energy: -0.048 local terms energy: -255.564165 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -75.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -755.073312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.073312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.073312 (E_RNA) where: Base-Base interactions energy: -502.789 where: short stacking energy: -198.328 Base-Backbone interact. energy: -0.231 local terms energy: -252.053731 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -60.383 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -735.898135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.898135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.898135 (E_RNA) where: Base-Base interactions energy: -513.897 where: short stacking energy: -218.558 Base-Backbone interact. energy: -0.213 local terms energy: -221.787891 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -722.139671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.139671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.139671 (E_RNA) where: Base-Base interactions energy: -482.903 where: short stacking energy: -201.848 Base-Backbone interact. energy: 0.823 local terms energy: -240.059262 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -56.380 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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -691.191435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.191435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.191435 (E_RNA) where: Base-Base interactions energy: -457.587 where: short stacking energy: -198.341 Base-Backbone interact. energy: -0.196 local terms energy: -233.408177 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -654.125798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.125798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.125798 (E_RNA) where: Base-Base interactions energy: -453.162 where: short stacking energy: -178.322 Base-Backbone interact. energy: -0.419 local terms energy: -200.544565 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -45.118 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -190.347577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.347577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.347577 (E_RNA) where: Base-Base interactions energy: -63.232 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.553 local terms energy: -126.563123 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: 11.253 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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -910.855784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.855784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.855784 (E_RNA) where: Base-Base interactions energy: -638.468 where: short stacking energy: -272.948 Base-Backbone interact. energy: -0.289 local terms energy: -272.099398 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -80.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -916.682731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.682731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.682731 (E_RNA) where: Base-Base interactions energy: -641.922 where: short stacking energy: -276.469 Base-Backbone interact. energy: -0.245 local terms energy: -274.515732 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -84.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -882.406689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.406689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.406689 (E_RNA) where: Base-Base interactions energy: -620.025 where: short stacking energy: -273.698 Base-Backbone interact. energy: -0.766 local terms energy: -261.615961 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -87.290 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -841.556836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.556836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.556836 (E_RNA) where: Base-Base interactions energy: -592.878 where: short stacking energy: -227.419 Base-Backbone interact. energy: -0.982 local terms energy: -247.696885 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -67.778 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -752.200891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.200891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.200891 (E_RNA) where: Base-Base interactions energy: -499.595 where: short stacking energy: -212.909 Base-Backbone interact. energy: 0.196 local terms energy: -252.802038 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -738.481151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.481151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.481151 (E_RNA) where: Base-Base interactions energy: -513.310 where: short stacking energy: -214.319 Base-Backbone interact. energy: -0.712 local terms energy: -224.459631 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -59.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -725.148305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.148305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.148305 (E_RNA) where: Base-Base interactions energy: -514.716 where: short stacking energy: -216.348 Base-Backbone interact. energy: -0.584 local terms energy: -209.848495 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -59.918 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -681.422842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.422842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.422842 (E_RNA) where: Base-Base interactions energy: -469.013 where: short stacking energy: -190.788 Base-Backbone interact. energy: -0.241 local terms energy: -212.168077 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -656.141395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.141395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.141395 (E_RNA) where: Base-Base interactions energy: -456.374 where: short stacking energy: -199.332 Base-Backbone interact. energy: -1.232 local terms energy: -198.535904 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -207.049204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.049204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.049204 (E_RNA) where: Base-Base interactions energy: -79.225 where: short stacking energy: -54.839 Base-Backbone interact. energy: -1.280 local terms energy: -126.544732 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: 2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -899.089376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.089376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.089376 (E_RNA) where: Base-Base interactions energy: -635.638 where: short stacking energy: -267.936 Base-Backbone interact. energy: 2.788 local terms energy: -266.239845 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -79.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -911.634419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.634419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.634419 (E_RNA) where: Base-Base interactions energy: -647.543 where: short stacking energy: -270.009 Base-Backbone interact. energy: -0.733 local terms energy: -263.358462 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -871.405988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.405988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.405988 (E_RNA) where: Base-Base interactions energy: -608.261 where: short stacking energy: -256.721 Base-Backbone interact. energy: 0.824 local terms energy: -263.969754 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -79.317 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -771.500325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.500325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.500325 (E_RNA) where: Base-Base interactions energy: -540.379 where: short stacking energy: -240.868 Base-Backbone interact. energy: -0.375 local terms energy: -230.746771 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -70.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -817.823002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.823002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.823002 (E_RNA) where: Base-Base interactions energy: -589.574 where: short stacking energy: -253.779 Base-Backbone interact. energy: 2.344 local terms energy: -230.593086 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -78.242 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -719.215632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.215632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.215632 (E_RNA) where: Base-Base interactions energy: -494.637 where: short stacking energy: -207.839 Base-Backbone interact. energy: -0.658 local terms energy: -223.921283 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -705.967880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.967880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.967880 (E_RNA) where: Base-Base interactions energy: -483.933 where: short stacking energy: -192.268 Base-Backbone interact. energy: -0.508 local terms energy: -221.526977 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -694.093672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.093672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.093672 (E_RNA) where: Base-Base interactions energy: -477.751 where: short stacking energy: -200.216 Base-Backbone interact. energy: -0.417 local terms energy: -215.926124 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -56.521 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: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -640.670279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.670279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.670279 (E_RNA) where: Base-Base interactions energy: -460.365 where: short stacking energy: -184.812 Base-Backbone interact. energy: -0.490 local terms energy: -179.815242 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -219.330567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.330567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.330567 (E_RNA) where: Base-Base interactions energy: -96.843 where: short stacking energy: -73.302 Base-Backbone interact. energy: -1.334 local terms energy: -121.154161 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: 6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -915.538109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.538109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.538109 (E_RNA) where: Base-Base interactions energy: -655.109 where: short stacking energy: -281.774 Base-Backbone interact. energy: -0.181 local terms energy: -260.248154 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -80.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -900.423048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.423048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.423048 (E_RNA) where: Base-Base interactions energy: -623.793 where: short stacking energy: -269.342 Base-Backbone interact. energy: -0.124 local terms energy: -276.505668 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -77.422 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: 348 Temperature: 1.000000 Total energy: -875.800681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.800681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.800681 (E_RNA) where: Base-Base interactions energy: -620.114 where: short stacking energy: -270.254 Base-Backbone interact. energy: 0.522 local terms energy: -256.208933 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -767.029890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.029890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.029890 (E_RNA) where: Base-Base interactions energy: -525.172 where: short stacking energy: -223.937 Base-Backbone interact. energy: 0.524 local terms energy: -242.382256 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -834.044452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.044452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.044452 (E_RNA) where: Base-Base interactions energy: -584.338 where: short stacking energy: -248.315 Base-Backbone interact. energy: 0.303 local terms energy: -250.009348 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -77.981 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -719.392446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.392446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.392446 (E_RNA) where: Base-Base interactions energy: -494.640 where: short stacking energy: -200.515 Base-Backbone interact. energy: -1.345 local terms energy: -223.407298 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -719.901978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.901978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.901978 (E_RNA) where: Base-Base interactions energy: -511.776 where: short stacking energy: -217.248 Base-Backbone interact. energy: -0.703 local terms energy: -207.423667 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -680.439004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.439004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.439004 (E_RNA) where: Base-Base interactions energy: -472.064 where: short stacking energy: -194.363 Base-Backbone interact. energy: -0.024 local terms energy: -208.350924 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.895 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: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -647.144738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.144738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.144738 (E_RNA) where: Base-Base interactions energy: -451.797 where: short stacking energy: -189.827 Base-Backbone interact. energy: -0.094 local terms energy: -195.253856 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -195.542479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.542479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.542479 (E_RNA) where: Base-Base interactions energy: -74.774 where: short stacking energy: -53.301 Base-Backbone interact. energy: -1.730 local terms energy: -119.038910 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: 11.012 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: 349 Temperature: 0.900000 Total energy: -917.489069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.489069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.489069 (E_RNA) where: Base-Base interactions energy: -638.549 where: short stacking energy: -276.291 Base-Backbone interact. energy: -0.325 local terms energy: -278.615389 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -80.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -889.148996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.148996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.148996 (E_RNA) where: Base-Base interactions energy: -627.400 where: short stacking energy: -260.404 Base-Backbone interact. energy: -0.297 local terms energy: -261.451527 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -81.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -859.647439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.647439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.647439 (E_RNA) where: Base-Base interactions energy: -610.696 where: short stacking energy: -244.836 Base-Backbone interact. energy: -0.404 local terms energy: -248.547167 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -839.192505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.192505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.192505 (E_RNA) where: Base-Base interactions energy: -587.701 where: short stacking energy: -248.515 Base-Backbone interact. energy: -0.713 local terms energy: -250.778476 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -71.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -759.004658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.004658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.004658 (E_RNA) where: Base-Base interactions energy: -514.856 where: short stacking energy: -219.001 Base-Backbone interact. energy: 0.029 local terms energy: -244.177057 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -68.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -725.591083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.591083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.591083 (E_RNA) where: Base-Base interactions energy: -491.893 where: short stacking energy: -205.053 Base-Backbone interact. energy: -1.085 local terms energy: -232.612414 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -723.583236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.583236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.583236 (E_RNA) where: Base-Base interactions energy: -505.801 where: short stacking energy: -197.936 Base-Backbone interact. energy: -0.326 local terms energy: -217.456028 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -53.565 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -641.148976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.148976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.148976 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.261 local terms energy: -206.803727 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -660.180796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.180796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.180796 (E_RNA) where: Base-Base interactions energy: -455.253 where: short stacking energy: -189.323 Base-Backbone interact. energy: -1.207 local terms energy: -203.720117 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -192.560004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.560004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.560004 (E_RNA) where: Base-Base interactions energy: -75.381 where: short stacking energy: -66.244 Base-Backbone interact. energy: 0.334 local terms energy: -117.513255 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: 8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -927.693167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.693167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.693167 (E_RNA) where: Base-Base interactions energy: -654.625 where: short stacking energy: -287.720 Base-Backbone interact. energy: 2.561 local terms energy: -275.629480 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -894.952145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.952145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.952145 (E_RNA) where: Base-Base interactions energy: -622.297 where: short stacking energy: -269.228 Base-Backbone interact. energy: -0.331 local terms energy: -272.323989 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -84.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -849.761897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.761897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.761897 (E_RNA) where: Base-Base interactions energy: -605.069 where: short stacking energy: -247.625 Base-Backbone interact. energy: -0.039 local terms energy: -244.654156 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -64.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -857.578444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.578444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.578444 (E_RNA) where: Base-Base interactions energy: -609.122 where: short stacking energy: -251.488 Base-Backbone interact. energy: 0.030 local terms energy: -248.486560 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -738.463979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.463979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.463979 (E_RNA) where: Base-Base interactions energy: -498.547 where: short stacking energy: -212.630 Base-Backbone interact. energy: -0.419 local terms energy: -239.498050 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -736.782910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.782910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.782910 (E_RNA) where: Base-Base interactions energy: -509.367 where: short stacking energy: -214.963 Base-Backbone interact. energy: -0.624 local terms energy: -226.791889 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -687.165295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.165295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.165295 (E_RNA) where: Base-Base interactions energy: -481.920 where: short stacking energy: -189.430 Base-Backbone interact. energy: -1.180 local terms energy: -204.065146 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -664.883449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.883449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.883449 (E_RNA) where: Base-Base interactions energy: -474.616 where: short stacking energy: -198.689 Base-Backbone interact. energy: -0.240 local terms energy: -190.027429 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -679.758284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.758284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.758284 (E_RNA) where: Base-Base interactions energy: -471.826 where: short stacking energy: -190.478 Base-Backbone interact. energy: -0.776 local terms energy: -207.156442 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -202.506193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.506193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.506193 (E_RNA) where: Base-Base interactions energy: -82.458 where: short stacking energy: -62.395 Base-Backbone interact. energy: -1.713 local terms energy: -118.335439 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: 4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -895.366492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.366492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.366492 (E_RNA) where: Base-Base interactions energy: -625.363 where: short stacking energy: -267.284 Base-Backbone interact. energy: -0.346 local terms energy: -269.657958 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -76.990 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -899.969442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.969442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.969442 (E_RNA) where: Base-Base interactions energy: -618.526 where: short stacking energy: -266.569 Base-Backbone interact. energy: -0.705 local terms energy: -280.737604 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -84.215 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -861.940159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.940159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.940159 (E_RNA) where: Base-Base interactions energy: -607.912 where: short stacking energy: -251.218 Base-Backbone interact. energy: -0.376 local terms energy: -253.652102 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -70.295 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -831.398360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.398360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.398360 (E_RNA) where: Base-Base interactions energy: -594.056 where: short stacking energy: -246.876 Base-Backbone interact. energy: -0.403 local terms energy: -236.939495 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -71.436 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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -741.658969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.658969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.658969 (E_RNA) where: Base-Base interactions energy: -507.034 where: short stacking energy: -206.542 Base-Backbone interact. energy: -0.390 local terms energy: -234.234343 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -55.536 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -742.154691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.154691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.154691 (E_RNA) where: Base-Base interactions energy: -495.938 where: short stacking energy: -206.957 Base-Backbone interact. energy: -0.626 local terms energy: -245.590243 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -60.411 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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -679.200992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.200992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.200992 (E_RNA) where: Base-Base interactions energy: -472.306 where: short stacking energy: -200.241 Base-Backbone interact. energy: -0.779 local terms energy: -206.115550 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -50.850 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -704.155322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.155322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.155322 (E_RNA) where: Base-Base interactions energy: -479.896 where: short stacking energy: -191.298 Base-Backbone interact. energy: -0.060 local terms energy: -224.199370 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -55.448 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -659.444757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.444757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.444757 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -177.761 Base-Backbone interact. energy: 0.567 local terms energy: -218.333631 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -44.374 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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -195.332800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.332800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.332800 (E_RNA) where: Base-Base interactions energy: -80.370 where: short stacking energy: -53.324 Base-Backbone interact. energy: -0.768 local terms energy: -114.194279 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: 4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -927.078556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.078556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.078556 (E_RNA) where: Base-Base interactions energy: -638.868 where: short stacking energy: -280.024 Base-Backbone interact. energy: 0.455 local terms energy: -288.665292 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -86.813 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -895.833065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.833065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.833065 (E_RNA) where: Base-Base interactions energy: -623.371 where: short stacking energy: -267.023 Base-Backbone interact. energy: -0.036 local terms energy: -272.426905 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -78.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -849.645394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.645394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.645394 (E_RNA) where: Base-Base interactions energy: -593.186 where: short stacking energy: -255.646 Base-Backbone interact. energy: 0.935 local terms energy: -257.394318 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -77.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -835.461210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.461210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.461210 (E_RNA) where: Base-Base interactions energy: -573.329 where: short stacking energy: -238.006 Base-Backbone interact. energy: 1.093 local terms energy: -263.225003 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -75.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -744.750621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.750621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.750621 (E_RNA) where: Base-Base interactions energy: -504.369 where: short stacking energy: -217.129 Base-Backbone interact. energy: 0.479 local terms energy: -240.860895 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -60.956 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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -750.919438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.919438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.919438 (E_RNA) where: Base-Base interactions energy: -519.365 where: short stacking energy: -222.156 Base-Backbone interact. energy: -0.131 local terms energy: -231.422865 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -709.006598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.006598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.006598 (E_RNA) where: Base-Base interactions energy: -494.493 where: short stacking energy: -206.577 Base-Backbone interact. energy: -0.800 local terms energy: -213.713564 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -661.331992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.331992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.331992 (E_RNA) where: Base-Base interactions energy: -453.774 where: short stacking energy: -188.906 Base-Backbone interact. energy: -0.707 local terms energy: -206.850234 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -649.107342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.107342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.107342 (E_RNA) where: Base-Base interactions energy: -449.939 where: short stacking energy: -181.177 Base-Backbone interact. energy: -0.591 local terms energy: -198.577174 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -224.069616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.069616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.069616 (E_RNA) where: Base-Base interactions energy: -90.583 where: short stacking energy: -49.007 Base-Backbone interact. energy: -1.085 local terms energy: -132.401684 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: 10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -931.223780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.223780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.223780 (E_RNA) where: Base-Base interactions energy: -643.831 where: short stacking energy: -288.006 Base-Backbone interact. energy: -0.722 local terms energy: -286.670901 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -87.232 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: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -909.929733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.929733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.929733 (E_RNA) where: Base-Base interactions energy: -638.753 where: short stacking energy: -281.370 Base-Backbone interact. energy: -0.851 local terms energy: -270.325580 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -858.442134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.442134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.442134 (E_RNA) where: Base-Base interactions energy: -605.700 where: short stacking energy: -253.841 Base-Backbone interact. energy: -0.141 local terms energy: -252.600985 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -75.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -848.861209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.861209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.861209 (E_RNA) where: Base-Base interactions energy: -593.992 where: short stacking energy: -247.938 Base-Backbone interact. energy: 0.072 local terms energy: -254.941532 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -74.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -765.639021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.639021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.639021 (E_RNA) where: Base-Base interactions energy: -532.216 where: short stacking energy: -234.584 Base-Backbone interact. energy: -0.432 local terms energy: -232.991908 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -61.932 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -715.861788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.861788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.861788 (E_RNA) where: Base-Base interactions energy: -489.243 where: short stacking energy: -203.841 Base-Backbone interact. energy: -0.382 local terms energy: -226.236324 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -53.728 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -705.707031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.707031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.707031 (E_RNA) where: Base-Base interactions energy: -504.078 where: short stacking energy: -213.974 Base-Backbone interact. energy: 2.744 local terms energy: -204.372981 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -671.569808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.569808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.569808 (E_RNA) where: Base-Base interactions energy: -477.646 where: short stacking energy: -199.943 Base-Backbone interact. energy: -0.677 local terms energy: -193.247258 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -51.450 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: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -640.278827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.278827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.278827 (E_RNA) where: Base-Base interactions energy: -452.080 where: short stacking energy: -189.159 Base-Backbone interact. energy: -0.536 local terms energy: -187.662397 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -196.673571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.673571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.673571 (E_RNA) where: Base-Base interactions energy: -65.200 where: short stacking energy: -51.625 Base-Backbone interact. energy: 1.395 local terms energy: -132.869006 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: 12.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -918.307883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.307883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.307883 (E_RNA) where: Base-Base interactions energy: -649.327 where: short stacking energy: -277.391 Base-Backbone interact. energy: -0.534 local terms energy: -268.447014 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -81.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -905.180213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.180213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.180213 (E_RNA) where: Base-Base interactions energy: -636.414 where: short stacking energy: -282.701 Base-Backbone interact. energy: 0.669 local terms energy: -269.435944 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -59.392 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -84.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -853.611798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.611798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.611798 (E_RNA) where: Base-Base interactions energy: -590.899 where: short stacking energy: -247.862 Base-Backbone interact. energy: -0.660 local terms energy: -262.052252 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -851.312117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.312117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.312117 (E_RNA) where: Base-Base interactions energy: -587.417 where: short stacking energy: -250.930 Base-Backbone interact. energy: -0.246 local terms energy: -263.649156 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -73.065 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: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -750.464865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.464865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.464865 (E_RNA) where: Base-Base interactions energy: -525.964 where: short stacking energy: -226.356 Base-Backbone interact. energy: -0.324 local terms energy: -224.175933 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -726.124618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.124618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.124618 (E_RNA) where: Base-Base interactions energy: -505.559 where: short stacking energy: -210.255 Base-Backbone interact. energy: -0.294 local terms energy: -220.270786 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -63.589 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: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -745.826374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.826374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.826374 (E_RNA) where: Base-Base interactions energy: -514.126 where: short stacking energy: -216.126 Base-Backbone interact. energy: 0.762 local terms energy: -232.461479 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -63.854 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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -709.020287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.020287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.020287 (E_RNA) where: Base-Base interactions energy: -489.110 where: short stacking energy: -207.479 Base-Backbone interact. energy: -0.773 local terms energy: -219.137482 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -59.525 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -637.692727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.692727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.692727 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -180.368 Base-Backbone interact. energy: 1.325 local terms energy: -210.667067 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -189.808716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.808716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.808716 (E_RNA) where: Base-Base interactions energy: -78.538 where: short stacking energy: -68.485 Base-Backbone interact. energy: -1.563 local terms energy: -109.708033 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -926.280710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.280710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.280710 (E_RNA) where: Base-Base interactions energy: -649.347 where: short stacking energy: -286.576 Base-Backbone interact. energy: -0.885 local terms energy: -276.048772 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -82.949 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -895.113376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.113376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.113376 (E_RNA) where: Base-Base interactions energy: -638.200 where: short stacking energy: -265.887 Base-Backbone interact. energy: -0.029 local terms energy: -256.884140 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -79.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -897.396040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.396040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.396040 (E_RNA) where: Base-Base interactions energy: -637.649 where: short stacking energy: -265.264 Base-Backbone interact. energy: -0.414 local terms energy: -259.333562 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -79.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -850.365339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.365339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.365339 (E_RNA) where: Base-Base interactions energy: -608.659 where: short stacking energy: -249.846 Base-Backbone interact. energy: -0.065 local terms energy: -241.641648 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -74.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -742.071588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.071588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.071588 (E_RNA) where: Base-Base interactions energy: -517.007 where: short stacking energy: -218.115 Base-Backbone interact. energy: -0.877 local terms energy: -224.187768 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -56.569 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: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -734.490725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.490725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.490725 (E_RNA) where: Base-Base interactions energy: -494.206 where: short stacking energy: -213.286 Base-Backbone interact. energy: -0.033 local terms energy: -240.251603 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -714.249311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.249311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.249311 (E_RNA) where: Base-Base interactions energy: -482.625 where: short stacking energy: -201.503 Base-Backbone interact. energy: 0.159 local terms energy: -231.783503 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -61.093 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -632.079759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.079759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.079759 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -182.967 Base-Backbone interact. energy: 0.170 local terms energy: -193.116516 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -702.682696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.682696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.682696 (E_RNA) where: Base-Base interactions energy: -491.307 where: short stacking energy: -202.117 Base-Backbone interact. energy: 0.181 local terms energy: -211.556830 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -55.739 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -201.736264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.736264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.736264 (E_RNA) where: Base-Base interactions energy: -73.806 where: short stacking energy: -63.912 Base-Backbone interact. energy: -1.133 local terms energy: -126.797028 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: 9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -930.112288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.112288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.112288 (E_RNA) where: Base-Base interactions energy: -644.922 where: short stacking energy: -275.610 Base-Backbone interact. energy: -0.834 local terms energy: -284.356989 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -83.952 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -904.441106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.441106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.441106 (E_RNA) where: Base-Base interactions energy: -632.448 where: short stacking energy: -266.868 Base-Backbone interact. energy: -0.749 local terms energy: -271.243677 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -82.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -877.325440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.325440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.325440 (E_RNA) where: Base-Base interactions energy: -604.521 where: short stacking energy: -269.618 Base-Backbone interact. energy: 0.026 local terms energy: -272.829699 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -77.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -871.265167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.265167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.265167 (E_RNA) where: Base-Base interactions energy: -613.201 where: short stacking energy: -264.200 Base-Backbone interact. energy: -0.264 local terms energy: -257.800015 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -80.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -761.190999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.190999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.190999 (E_RNA) where: Base-Base interactions energy: -517.638 where: short stacking energy: -218.439 Base-Backbone interact. energy: -0.190 local terms energy: -243.363001 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -67.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -730.962278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.962278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.962278 (E_RNA) where: Base-Base interactions energy: -496.578 where: short stacking energy: -217.741 Base-Backbone interact. energy: 0.174 local terms energy: -234.558725 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -58.064 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -685.003284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.003284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.003284 (E_RNA) where: Base-Base interactions energy: -474.244 where: short stacking energy: -198.183 Base-Backbone interact. energy: -0.378 local terms energy: -210.380907 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -633.789677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.789677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.789677 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -179.401 Base-Backbone interact. energy: -1.681 local terms energy: -208.075590 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -37.508 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: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -669.918572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.918572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.918572 (E_RNA) where: Base-Base interactions energy: -464.178 where: short stacking energy: -181.825 Base-Backbone interact. energy: -0.954 local terms energy: -204.786823 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.728 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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -181.383132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.383132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.383132 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -48.618 Base-Backbone interact. energy: 3.033 local terms energy: -135.797755 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: 16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -903.498541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.498541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.498541 (E_RNA) where: Base-Base interactions energy: -641.174 where: short stacking energy: -290.657 Base-Backbone interact. energy: -0.024 local terms energy: -262.300497 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -88.093 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -902.642023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.642023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.642023 (E_RNA) where: Base-Base interactions energy: -638.941 where: short stacking energy: -275.047 Base-Backbone interact. energy: -0.356 local terms energy: -263.345207 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -82.581 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: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -883.412501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.412501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.412501 (E_RNA) where: Base-Base interactions energy: -613.954 where: short stacking energy: -259.424 Base-Backbone interact. energy: -0.964 local terms energy: -268.494925 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -81.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -851.732211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.732211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.732211 (E_RNA) where: Base-Base interactions energy: -593.861 where: short stacking energy: -243.760 Base-Backbone interact. energy: -1.386 local terms energy: -256.484768 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -74.818 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: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -767.414242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.414242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.414242 (E_RNA) where: Base-Base interactions energy: -512.765 where: short stacking energy: -221.062 Base-Backbone interact. energy: 0.323 local terms energy: -254.972011 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -741.101982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.101982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.101982 (E_RNA) where: Base-Base interactions energy: -502.957 where: short stacking energy: -220.034 Base-Backbone interact. energy: -0.395 local terms energy: -237.749917 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -709.993680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.993680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.993680 (E_RNA) where: Base-Base interactions energy: -492.111 where: short stacking energy: -202.793 Base-Backbone interact. energy: -1.712 local terms energy: -216.171336 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -57.320 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: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -674.562996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.562996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.562996 (E_RNA) where: Base-Base interactions energy: -447.726 where: short stacking energy: -180.120 Base-Backbone interact. energy: -0.125 local terms energy: -226.712535 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -54.914 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -633.140240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.140240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.140240 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -172.280 Base-Backbone interact. energy: 0.037 local terms energy: -197.611315 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -199.528257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.528257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.528257 (E_RNA) where: Base-Base interactions energy: -69.339 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.459 local terms energy: -129.730703 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: 5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -929.504059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.504059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.504059 (E_RNA) where: Base-Base interactions energy: -650.034 where: short stacking energy: -285.746 Base-Backbone interact. energy: -0.244 local terms energy: -279.226325 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -87.719 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: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -885.491546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.491546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.491546 (E_RNA) where: Base-Base interactions energy: -619.809 where: short stacking energy: -260.323 Base-Backbone interact. energy: 0.851 local terms energy: -266.533362 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -76.454 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -881.687150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.687150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.687150 (E_RNA) where: Base-Base interactions energy: -616.675 where: short stacking energy: -256.180 Base-Backbone interact. energy: -1.471 local terms energy: -263.540234 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -855.729416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.729416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.729416 (E_RNA) where: Base-Base interactions energy: -599.371 where: short stacking energy: -255.029 Base-Backbone interact. energy: -0.904 local terms energy: -255.454093 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -80.266 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: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -741.101933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.101933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.101933 (E_RNA) where: Base-Base interactions energy: -513.391 where: short stacking energy: -216.220 Base-Backbone interact. energy: -0.223 local terms energy: -227.488545 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -56.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -753.185983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.185983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.185983 (E_RNA) where: Base-Base interactions energy: -519.926 where: short stacking energy: -226.896 Base-Backbone interact. energy: -1.076 local terms energy: -232.183543 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -65.326 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: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -730.825921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.825921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.825921 (E_RNA) where: Base-Base interactions energy: -496.802 where: short stacking energy: -206.725 Base-Backbone interact. energy: -0.535 local terms energy: -233.489138 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -685.185309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.185309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.185309 (E_RNA) where: Base-Base interactions energy: -494.986 where: short stacking energy: -206.639 Base-Backbone interact. energy: -0.294 local terms energy: -189.905722 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -659.302579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.302579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.302579 (E_RNA) where: Base-Base interactions energy: -450.980 where: short stacking energy: -184.801 Base-Backbone interact. energy: -0.291 local terms energy: -208.030974 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -212.475732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.475732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.475732 (E_RNA) where: Base-Base interactions energy: -80.207 where: short stacking energy: -75.644 Base-Backbone interact. energy: 0.712 local terms energy: -132.980625 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -921.559206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.559206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.559206 (E_RNA) where: Base-Base interactions energy: -642.110 where: short stacking energy: -280.395 Base-Backbone interact. energy: -0.285 local terms energy: -279.163851 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -87.806 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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -878.363583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.363583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.363583 (E_RNA) where: Base-Base interactions energy: -608.847 where: short stacking energy: -258.190 Base-Backbone interact. energy: -0.488 local terms energy: -269.029217 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -82.090 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -887.930045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.930045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.930045 (E_RNA) where: Base-Base interactions energy: -627.095 where: short stacking energy: -266.737 Base-Backbone interact. energy: -0.021 local terms energy: -260.814306 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -78.800 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -843.919269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.919269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.919269 (E_RNA) where: Base-Base interactions energy: -602.781 where: short stacking energy: -247.554 Base-Backbone interact. energy: -0.145 local terms energy: -240.993387 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -63.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -755.554290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.554290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.554290 (E_RNA) where: Base-Base interactions energy: -521.707 where: short stacking energy: -226.857 Base-Backbone interact. energy: 0.850 local terms energy: -234.697621 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -64.094 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: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -724.120357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.120357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.120357 (E_RNA) where: Base-Base interactions energy: -486.937 where: short stacking energy: -203.941 Base-Backbone interact. energy: -0.282 local terms energy: -236.901180 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -714.046968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.046968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.046968 (E_RNA) where: Base-Base interactions energy: -494.464 where: short stacking energy: -191.125 Base-Backbone interact. energy: 3.149 local terms energy: -222.731889 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -667.372128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.372128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.372128 (E_RNA) where: Base-Base interactions energy: -470.873 where: short stacking energy: -188.906 Base-Backbone interact. energy: -0.812 local terms energy: -195.687621 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -47.459 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -638.765779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.765779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.765779 (E_RNA) where: Base-Base interactions energy: -452.755 where: short stacking energy: -178.224 Base-Backbone interact. energy: -0.480 local terms energy: -185.531047 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -208.165929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.165929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.165929 (E_RNA) where: Base-Base interactions energy: -76.554 where: short stacking energy: -71.669 Base-Backbone interact. energy: -0.310 local terms energy: -131.302385 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -923.013146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.013146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.013146 (E_RNA) where: Base-Base interactions energy: -645.682 where: short stacking energy: -286.372 Base-Backbone interact. energy: -0.426 local terms energy: -276.904898 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -83.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -894.078397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.078397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.078397 (E_RNA) where: Base-Base interactions energy: -628.592 where: short stacking energy: -274.436 Base-Backbone interact. energy: -0.275 local terms energy: -265.211693 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -80.318 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -856.739409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.739409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.739409 (E_RNA) where: Base-Base interactions energy: -616.849 where: short stacking energy: -248.664 Base-Backbone interact. energy: -0.050 local terms energy: -239.840897 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -68.677 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -869.332893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.332893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.332893 (E_RNA) where: Base-Base interactions energy: -605.080 where: short stacking energy: -250.871 Base-Backbone interact. energy: 0.986 local terms energy: -265.239140 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -76.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -757.477239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.477239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.477239 (E_RNA) where: Base-Base interactions energy: -517.338 where: short stacking energy: -234.891 Base-Backbone interact. energy: -0.363 local terms energy: -239.775818 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -726.596249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.596249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.596249 (E_RNA) where: Base-Base interactions energy: -492.715 where: short stacking energy: -199.481 Base-Backbone interact. energy: -0.568 local terms energy: -233.313068 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -57.274 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -696.284150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.284150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.284150 (E_RNA) where: Base-Base interactions energy: -477.924 where: short stacking energy: -208.103 Base-Backbone interact. energy: -0.187 local terms energy: -218.173066 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -723.169310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.169310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.169310 (E_RNA) where: Base-Base interactions energy: -505.907 where: short stacking energy: -211.720 Base-Backbone interact. energy: -1.103 local terms energy: -216.159115 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -631.924047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.924047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.924047 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -178.354 Base-Backbone interact. energy: -0.584 local terms energy: -198.378671 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -198.426844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.426844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.426844 (E_RNA) where: Base-Base interactions energy: -78.970 where: short stacking energy: -63.130 Base-Backbone interact. energy: 0.631 local terms energy: -120.087853 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: 5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -936.780042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.780042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.780042 (E_RNA) where: Base-Base interactions energy: -658.367 where: short stacking energy: -281.468 Base-Backbone interact. energy: -0.317 local terms energy: -278.096385 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -84.742 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -900.761833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.761833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.761833 (E_RNA) where: Base-Base interactions energy: -629.921 where: short stacking energy: -264.869 Base-Backbone interact. energy: -0.079 local terms energy: -270.761499 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -79.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -870.075537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.075537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.075537 (E_RNA) where: Base-Base interactions energy: -606.472 where: short stacking energy: -264.452 Base-Backbone interact. energy: -0.090 local terms energy: -263.513710 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -77.488 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: 361 Temperature: 1.050000 Total energy: -857.115876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.115876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.115876 (E_RNA) where: Base-Base interactions energy: -617.223 where: short stacking energy: -253.821 Base-Backbone interact. energy: -0.823 local terms energy: -239.069931 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -74.628 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -764.504711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.504711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.504711 (E_RNA) where: Base-Base interactions energy: -517.058 where: short stacking energy: -219.764 Base-Backbone interact. energy: -0.659 local terms energy: -246.787798 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -60.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -738.103534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.103534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.103534 (E_RNA) where: Base-Base interactions energy: -519.367 where: short stacking energy: -214.290 Base-Backbone interact. energy: -0.076 local terms energy: -218.660709 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -59.803 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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -702.393913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.393913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.393913 (E_RNA) where: Base-Base interactions energy: -490.513 where: short stacking energy: -201.538 Base-Backbone interact. energy: -0.119 local terms energy: -211.761760 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -51.224 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -648.518231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.518231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.518231 (E_RNA) where: Base-Base interactions energy: -455.510 where: short stacking energy: -185.017 Base-Backbone interact. energy: 0.885 local terms energy: -193.893008 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -702.975570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.975570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.975570 (E_RNA) where: Base-Base interactions energy: -494.935 where: short stacking energy: -199.000 Base-Backbone interact. energy: -0.830 local terms energy: -207.209857 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -209.854390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.854390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.854390 (E_RNA) where: Base-Base interactions energy: -66.237 where: short stacking energy: -57.791 Base-Backbone interact. energy: 0.584 local terms energy: -144.201139 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -908.020350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.020350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.020350 (E_RNA) where: Base-Base interactions energy: -632.050 where: short stacking energy: -273.092 Base-Backbone interact. energy: -0.251 local terms energy: -275.719389 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -84.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -893.221893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.221893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.221893 (E_RNA) where: Base-Base interactions energy: -624.417 where: short stacking energy: -269.399 Base-Backbone interact. energy: -0.326 local terms energy: -268.478375 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -83.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -890.511630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.511630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.511630 (E_RNA) where: Base-Base interactions energy: -636.992 where: short stacking energy: -268.497 Base-Backbone interact. energy: -0.964 local terms energy: -252.555286 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -78.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -841.562923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.562923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.562923 (E_RNA) where: Base-Base interactions energy: -605.058 where: short stacking energy: -246.468 Base-Backbone interact. energy: -0.373 local terms energy: -236.131713 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -760.621672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.621672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.621672 (E_RNA) where: Base-Base interactions energy: -540.958 where: short stacking energy: -242.331 Base-Backbone interact. energy: -0.134 local terms energy: -219.529864 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -731.707002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.707002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.707002 (E_RNA) where: Base-Base interactions energy: -497.142 where: short stacking energy: -211.883 Base-Backbone interact. energy: -0.876 local terms energy: -233.689154 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -64.814 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: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -720.492084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.492084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.492084 (E_RNA) where: Base-Base interactions energy: -500.001 where: short stacking energy: -195.037 Base-Backbone interact. energy: -0.743 local terms energy: -219.748092 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -656.899505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.899505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.899505 (E_RNA) where: Base-Base interactions energy: -457.593 where: short stacking energy: -186.842 Base-Backbone interact. energy: -0.849 local terms energy: -198.458142 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -692.789925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.789925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.789925 (E_RNA) where: Base-Base interactions energy: -483.850 where: short stacking energy: -202.550 Base-Backbone interact. energy: -0.345 local terms energy: -208.594267 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -204.981487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.981487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.981487 (E_RNA) where: Base-Base interactions energy: -84.513 where: short stacking energy: -54.714 Base-Backbone interact. energy: 2.771 local terms energy: -123.238676 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: 11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -886.681240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.681240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.681240 (E_RNA) where: Base-Base interactions energy: -623.769 where: short stacking energy: -261.261 Base-Backbone interact. energy: -0.109 local terms energy: -262.803250 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -75.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -872.068485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.068485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.068485 (E_RNA) where: Base-Base interactions energy: -620.166 where: short stacking energy: -251.960 Base-Backbone interact. energy: -0.283 local terms energy: -251.618751 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -74.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -895.123844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.123844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.123844 (E_RNA) where: Base-Base interactions energy: -629.304 where: short stacking energy: -268.724 Base-Backbone interact. energy: -0.151 local terms energy: -265.668784 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -84.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -854.397242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.397242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.397242 (E_RNA) where: Base-Base interactions energy: -601.681 where: short stacking energy: -246.017 Base-Backbone interact. energy: -0.679 local terms energy: -252.036998 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -80.076 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: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -750.191523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.191523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.191523 (E_RNA) where: Base-Base interactions energy: -519.660 where: short stacking energy: -223.199 Base-Backbone interact. energy: -0.326 local terms energy: -230.205334 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -64.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -754.537056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.537056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.537056 (E_RNA) where: Base-Base interactions energy: -528.961 where: short stacking energy: -209.363 Base-Backbone interact. energy: -1.740 local terms energy: -223.836008 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -55.524 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -723.502285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.502285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.502285 (E_RNA) where: Base-Base interactions energy: -511.834 where: short stacking energy: -211.163 Base-Backbone interact. energy: 1.519 local terms energy: -213.187615 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -681.898748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.898748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.898748 (E_RNA) where: Base-Base interactions energy: -468.039 where: short stacking energy: -178.353 Base-Backbone interact. energy: -0.053 local terms energy: -213.806335 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -44.637 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: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -624.959214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.959214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.959214 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -177.536 Base-Backbone interact. energy: -0.479 local terms energy: -195.217566 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -197.489935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.489935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.489935 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -48.579 Base-Backbone interact. energy: -0.846 local terms energy: -128.678377 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: 10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -895.202939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.202939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.202939 (E_RNA) where: Base-Base interactions energy: -630.054 where: short stacking energy: -269.937 Base-Backbone interact. energy: -0.268 local terms energy: -264.881152 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -78.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -892.324822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.324822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.324822 (E_RNA) where: Base-Base interactions energy: -619.810 where: short stacking energy: -265.648 Base-Backbone interact. energy: -0.311 local terms energy: -272.203192 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -83.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -876.991147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.991147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.991147 (E_RNA) where: Base-Base interactions energy: -627.574 where: short stacking energy: -265.646 Base-Backbone interact. energy: -0.399 local terms energy: -249.018142 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -79.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -849.568539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.568539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.568539 (E_RNA) where: Base-Base interactions energy: -600.099 where: short stacking energy: -248.522 Base-Backbone interact. energy: -0.797 local terms energy: -248.671895 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -73.994 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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -744.245963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.245963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.245963 (E_RNA) where: Base-Base interactions energy: -525.619 where: short stacking energy: -222.300 Base-Backbone interact. energy: -0.889 local terms energy: -217.737235 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -732.179135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.179135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.179135 (E_RNA) where: Base-Base interactions energy: -505.370 where: short stacking energy: -204.020 Base-Backbone interact. energy: -0.634 local terms energy: -226.174905 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -60.771 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -728.513460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.513460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.513460 (E_RNA) where: Base-Base interactions energy: -510.292 where: short stacking energy: -208.222 Base-Backbone interact. energy: -0.327 local terms energy: -217.894317 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -692.104213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.104213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.104213 (E_RNA) where: Base-Base interactions energy: -487.148 where: short stacking energy: -196.042 Base-Backbone interact. energy: -1.216 local terms energy: -203.740014 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -691.115512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.115512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.115512 (E_RNA) where: Base-Base interactions energy: -493.176 where: short stacking energy: -212.714 Base-Backbone interact. energy: -0.775 local terms energy: -197.164820 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -208.137708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.137708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.137708 (E_RNA) where: Base-Base interactions energy: -69.769 where: short stacking energy: -66.601 Base-Backbone interact. energy: -1.540 local terms energy: -136.829063 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -894.121001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.121001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.121001 (E_RNA) where: Base-Base interactions energy: -633.878 where: short stacking energy: -263.129 Base-Backbone interact. energy: -0.067 local terms energy: -260.176186 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -889.831384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.831384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.831384 (E_RNA) where: Base-Base interactions energy: -620.926 where: short stacking energy: -267.636 Base-Backbone interact. energy: -0.093 local terms energy: -268.812433 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -80.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -876.577637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.577637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.577637 (E_RNA) where: Base-Base interactions energy: -608.184 where: short stacking energy: -246.197 Base-Backbone interact. energy: -0.320 local terms energy: -268.074207 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -76.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -831.353139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.353139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.353139 (E_RNA) where: Base-Base interactions energy: -578.634 where: short stacking energy: -234.258 Base-Backbone interact. energy: -0.307 local terms energy: -252.412014 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -753.926598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.926598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.926598 (E_RNA) where: Base-Base interactions energy: -515.506 where: short stacking energy: -212.699 Base-Backbone interact. energy: -0.701 local terms energy: -237.720073 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -738.640317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.640317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.640317 (E_RNA) where: Base-Base interactions energy: -514.940 where: short stacking energy: -201.069 Base-Backbone interact. energy: 0.136 local terms energy: -223.835855 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -740.587463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.587463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.587463 (E_RNA) where: Base-Base interactions energy: -513.756 where: short stacking energy: -217.458 Base-Backbone interact. energy: -0.779 local terms energy: -226.052691 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -695.088651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.088651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.088651 (E_RNA) where: Base-Base interactions energy: -476.549 where: short stacking energy: -194.552 Base-Backbone interact. energy: -0.248 local terms energy: -218.291141 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -58.189 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: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -675.639328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.639328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.639328 (E_RNA) where: Base-Base interactions energy: -476.189 where: short stacking energy: -198.010 Base-Backbone interact. energy: -0.205 local terms energy: -199.245359 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -59.367 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: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -201.556601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.556601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.556601 (E_RNA) where: Base-Base interactions energy: -68.745 where: short stacking energy: -50.457 Base-Backbone interact. energy: 0.631 local terms energy: -133.443061 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -921.326644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.326644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.326644 (E_RNA) where: Base-Base interactions energy: -653.021 where: short stacking energy: -285.246 Base-Backbone interact. energy: -0.081 local terms energy: -268.224814 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -84.445 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -888.769066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.769066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.769066 (E_RNA) where: Base-Base interactions energy: -616.552 where: short stacking energy: -258.490 Base-Backbone interact. energy: -1.393 local terms energy: -270.823286 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -81.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -876.825924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.825924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.825924 (E_RNA) where: Base-Base interactions energy: -614.998 where: short stacking energy: -259.353 Base-Backbone interact. energy: -0.073 local terms energy: -261.755271 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -82.226 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -825.977955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.977955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.977955 (E_RNA) where: Base-Base interactions energy: -580.700 where: short stacking energy: -242.580 Base-Backbone interact. energy: -0.120 local terms energy: -245.158569 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -757.561478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.561478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.561478 (E_RNA) where: Base-Base interactions energy: -522.726 where: short stacking energy: -223.680 Base-Backbone interact. energy: -0.495 local terms energy: -234.340627 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -61.446 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -713.825366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.825366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.825366 (E_RNA) where: Base-Base interactions energy: -477.215 where: short stacking energy: -206.444 Base-Backbone interact. energy: 0.718 local terms energy: -237.328374 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -61.118 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -704.475182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.475182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.475182 (E_RNA) where: Base-Base interactions energy: -499.111 where: short stacking energy: -214.544 Base-Backbone interact. energy: -0.551 local terms energy: -204.813486 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -693.609640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.609640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.609640 (E_RNA) where: Base-Base interactions energy: -498.369 where: short stacking energy: -211.196 Base-Backbone interact. energy: -0.173 local terms energy: -195.067779 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -660.384829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.384829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.384829 (E_RNA) where: Base-Base interactions energy: -473.074 where: short stacking energy: -194.298 Base-Backbone interact. energy: -0.095 local terms energy: -187.215696 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -50.203 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -200.275340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.275340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.275340 (E_RNA) where: Base-Base interactions energy: -69.119 where: short stacking energy: -53.828 Base-Backbone interact. energy: -1.087 local terms energy: -130.070018 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -921.606558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.606558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.606558 (E_RNA) where: Base-Base interactions energy: -643.274 where: short stacking energy: -275.653 Base-Backbone interact. energy: -0.934 local terms energy: -277.398803 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -84.887 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: 367 Temperature: 0.950000 Total energy: -906.628889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.628889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.628889 (E_RNA) where: Base-Base interactions energy: -625.996 where: short stacking energy: -264.880 Base-Backbone interact. energy: -0.194 local terms energy: -280.438998 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -81.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -882.228884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.228884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.228884 (E_RNA) where: Base-Base interactions energy: -611.414 where: short stacking energy: -250.862 Base-Backbone interact. energy: -0.116 local terms energy: -270.698939 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -78.537 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -811.034042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.034042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.034042 (E_RNA) where: Base-Base interactions energy: -570.680 where: short stacking energy: -230.348 Base-Backbone interact. energy: -0.319 local terms energy: -240.035358 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -63.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -739.843964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.843964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.843964 (E_RNA) where: Base-Base interactions energy: -510.673 where: short stacking energy: -222.030 Base-Backbone interact. energy: -0.790 local terms energy: -228.381394 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -704.877433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.877433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.877433 (E_RNA) where: Base-Base interactions energy: -490.590 where: short stacking energy: -218.044 Base-Backbone interact. energy: -0.621 local terms energy: -213.666532 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -706.419444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.419444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.419444 (E_RNA) where: Base-Base interactions energy: -488.337 where: short stacking energy: -199.462 Base-Backbone interact. energy: -0.909 local terms energy: -217.173583 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -721.817170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.817170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.817170 (E_RNA) where: Base-Base interactions energy: -493.126 where: short stacking energy: -215.944 Base-Backbone interact. energy: -0.192 local terms energy: -228.498922 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -66.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -628.878234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.878234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.878234 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -168.791 Base-Backbone interact. energy: -1.810 local terms energy: -192.587909 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -215.432919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.432919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.432919 (E_RNA) where: Base-Base interactions energy: -67.185 where: short stacking energy: -69.885 Base-Backbone interact. energy: -0.445 local terms energy: -147.802751 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -928.897786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.897786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.897786 (E_RNA) where: Base-Base interactions energy: -648.698 where: short stacking energy: -282.795 Base-Backbone interact. energy: -0.004 local terms energy: -280.195664 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -85.741 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: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -888.900574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.900574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.900574 (E_RNA) where: Base-Base interactions energy: -625.292 where: short stacking energy: -267.874 Base-Backbone interact. energy: 1.972 local terms energy: -265.580226 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -77.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -888.345601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.345601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.345601 (E_RNA) where: Base-Base interactions energy: -623.297 where: short stacking energy: -259.055 Base-Backbone interact. energy: -0.659 local terms energy: -264.389168 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -83.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -813.196639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.196639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.196639 (E_RNA) where: Base-Base interactions energy: -569.267 where: short stacking energy: -237.511 Base-Backbone interact. energy: -0.239 local terms energy: -243.690340 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -63.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -715.212371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.212371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.212371 (E_RNA) where: Base-Base interactions energy: -494.492 where: short stacking energy: -208.167 Base-Backbone interact. energy: -0.498 local terms energy: -220.221765 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -758.940803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.940803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.940803 (E_RNA) where: Base-Base interactions energy: -525.274 where: short stacking energy: -222.049 Base-Backbone interact. energy: 0.078 local terms energy: -233.744506 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -712.610202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.610202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.610202 (E_RNA) where: Base-Base interactions energy: -493.150 where: short stacking energy: -200.551 Base-Backbone interact. energy: -1.052 local terms energy: -218.408118 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -695.886434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.886434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.886434 (E_RNA) where: Base-Base interactions energy: -496.300 where: short stacking energy: -215.302 Base-Backbone interact. energy: -0.203 local terms energy: -199.383486 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -56.491 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: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -655.998003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.998003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.998003 (E_RNA) where: Base-Base interactions energy: -448.995 where: short stacking energy: -172.808 Base-Backbone interact. energy: 2.892 local terms energy: -209.894994 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -199.199654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.199654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.199654 (E_RNA) where: Base-Base interactions energy: -74.423 where: short stacking energy: -73.373 Base-Backbone interact. energy: 2.051 local terms energy: -126.827334 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: 5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -921.225397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.225397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.225397 (E_RNA) where: Base-Base interactions energy: -654.388 where: short stacking energy: -290.038 Base-Backbone interact. energy: -0.025 local terms energy: -266.812424 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -84.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -908.179905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.179905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.179905 (E_RNA) where: Base-Base interactions energy: -636.106 where: short stacking energy: -267.215 Base-Backbone interact. energy: -0.912 local terms energy: -271.161852 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -79.660 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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -875.666626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.666626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.666626 (E_RNA) where: Base-Base interactions energy: -606.086 where: short stacking energy: -249.010 Base-Backbone interact. energy: -1.038 local terms energy: -268.542587 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -73.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -813.799929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.799929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.799929 (E_RNA) where: Base-Base interactions energy: -586.848 where: short stacking energy: -245.739 Base-Backbone interact. energy: 0.523 local terms energy: -227.475190 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -720.986697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.986697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.986697 (E_RNA) where: Base-Base interactions energy: -496.648 where: short stacking energy: -207.580 Base-Backbone interact. energy: -0.307 local terms energy: -224.031670 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -737.878994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.878994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.878994 (E_RNA) where: Base-Base interactions energy: -501.253 where: short stacking energy: -208.076 Base-Backbone interact. energy: -0.345 local terms energy: -236.281600 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -65.671 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: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -730.104001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.104001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.104001 (E_RNA) where: Base-Base interactions energy: -502.137 where: short stacking energy: -206.702 Base-Backbone interact. energy: 0.078 local terms energy: -228.045494 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -678.047930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.047930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.047930 (E_RNA) where: Base-Base interactions energy: -486.284 where: short stacking energy: -198.612 Base-Backbone interact. energy: 0.915 local terms energy: -192.679689 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -648.788267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.788267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.788267 (E_RNA) where: Base-Base interactions energy: -447.927 where: short stacking energy: -205.235 Base-Backbone interact. energy: 0.806 local terms energy: -201.667877 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -209.540407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.540407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.540407 (E_RNA) where: Base-Base interactions energy: -96.468 where: short stacking energy: -75.448 Base-Backbone interact. energy: -0.507 local terms energy: -112.565847 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -5.937 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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -920.907431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.907431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.907431 (E_RNA) where: Base-Base interactions energy: -648.339 where: short stacking energy: -280.933 Base-Backbone interact. energy: -0.818 local terms energy: -271.751241 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -81.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -913.463394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.463394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.463394 (E_RNA) where: Base-Base interactions energy: -644.433 where: short stacking energy: -276.809 Base-Backbone interact. energy: -0.009 local terms energy: -269.021095 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -84.007 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -886.393187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.393187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.393187 (E_RNA) where: Base-Base interactions energy: -615.350 where: short stacking energy: -262.610 Base-Backbone interact. energy: -0.369 local terms energy: -270.674323 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -78.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -823.739362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.739362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.739362 (E_RNA) where: Base-Base interactions energy: -577.248 where: short stacking energy: -243.706 Base-Backbone interact. energy: -0.025 local terms energy: -246.466662 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -750.330020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.330020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.330020 (E_RNA) where: Base-Base interactions energy: -517.450 where: short stacking energy: -209.735 Base-Backbone interact. energy: -0.769 local terms energy: -232.110526 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -53.490 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: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -722.619185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.619185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.619185 (E_RNA) where: Base-Base interactions energy: -498.789 where: short stacking energy: -210.929 Base-Backbone interact. energy: 0.164 local terms energy: -223.993843 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -60.490 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: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -713.278211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.278211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.278211 (E_RNA) where: Base-Base interactions energy: -522.750 where: short stacking energy: -229.072 Base-Backbone interact. energy: -0.354 local terms energy: -190.174111 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -694.424444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.424444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.424444 (E_RNA) where: Base-Base interactions energy: -484.967 where: short stacking energy: -194.237 Base-Backbone interact. energy: 0.193 local terms energy: -209.650242 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -651.957325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.957325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.957325 (E_RNA) where: Base-Base interactions energy: -457.852 where: short stacking energy: -182.777 Base-Backbone interact. energy: 0.576 local terms energy: -194.681630 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -199.934947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.934947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.934947 (E_RNA) where: Base-Base interactions energy: -59.862 where: short stacking energy: -55.163 Base-Backbone interact. energy: -1.479 local terms energy: -138.593968 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: 7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -920.150148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.150148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.150148 (E_RNA) where: Base-Base interactions energy: -631.460 where: short stacking energy: -274.166 Base-Backbone interact. energy: -0.004 local terms energy: -288.686048 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -87.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -896.899693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.899693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.899693 (E_RNA) where: Base-Base interactions energy: -628.410 where: short stacking energy: -260.356 Base-Backbone interact. energy: 1.005 local terms energy: -269.495060 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -82.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -895.210545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.210545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.210545 (E_RNA) where: Base-Base interactions energy: -621.549 where: short stacking energy: -272.328 Base-Backbone interact. energy: 0.207 local terms energy: -273.868529 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -85.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -833.699100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.699100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.699100 (E_RNA) where: Base-Base interactions energy: -593.155 where: short stacking energy: -235.537 Base-Backbone interact. energy: -0.246 local terms energy: -240.298260 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -750.493438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.493438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.493438 (E_RNA) where: Base-Base interactions energy: -507.964 where: short stacking energy: -219.879 Base-Backbone interact. energy: -0.715 local terms energy: -241.814482 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -65.072 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -746.616815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.616815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.616815 (E_RNA) where: Base-Base interactions energy: -528.865 where: short stacking energy: -219.366 Base-Backbone interact. energy: -0.674 local terms energy: -217.078324 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -701.338433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.338433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.338433 (E_RNA) where: Base-Base interactions energy: -488.063 where: short stacking energy: -193.455 Base-Backbone interact. energy: 0.850 local terms energy: -214.126157 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -52.302 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: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -700.266162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.266162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.266162 (E_RNA) where: Base-Base interactions energy: -493.021 where: short stacking energy: -214.807 Base-Backbone interact. energy: -1.201 local terms energy: -206.043564 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -693.279452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.279452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.279452 (E_RNA) where: Base-Base interactions energy: -472.206 where: short stacking energy: -204.194 Base-Backbone interact. energy: 2.378 local terms energy: -223.450953 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -62.721 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -193.775506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.775506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.775506 (E_RNA) where: Base-Base interactions energy: -61.286 where: short stacking energy: -52.753 Base-Backbone interact. energy: 1.392 local terms energy: -133.880875 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: 9.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -914.726142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.726142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.726142 (E_RNA) where: Base-Base interactions energy: -639.899 where: short stacking energy: -282.483 Base-Backbone interact. energy: -0.147 local terms energy: -274.680603 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -81.820 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: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -877.790494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.790494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.790494 (E_RNA) where: Base-Base interactions energy: -626.096 where: short stacking energy: -254.898 Base-Backbone interact. energy: -0.182 local terms energy: -251.512733 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -72.869 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -876.124977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.124977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.124977 (E_RNA) where: Base-Base interactions energy: -613.454 where: short stacking energy: -265.564 Base-Backbone interact. energy: -0.188 local terms energy: -262.482070 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -82.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -830.856904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.856904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.856904 (E_RNA) where: Base-Base interactions energy: -594.057 where: short stacking energy: -243.290 Base-Backbone interact. energy: -0.789 local terms energy: -236.011022 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -776.904501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.904501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.904501 (E_RNA) where: Base-Base interactions energy: -522.562 where: short stacking energy: -225.370 Base-Backbone interact. energy: -0.268 local terms energy: -254.073833 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -68.508 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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -754.609636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.609636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.609636 (E_RNA) where: Base-Base interactions energy: -526.310 where: short stacking energy: -231.792 Base-Backbone interact. energy: -0.489 local terms energy: -227.810137 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -65.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -710.033196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.033196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.033196 (E_RNA) where: Base-Base interactions energy: -488.824 where: short stacking energy: -201.065 Base-Backbone interact. energy: -0.443 local terms energy: -220.767033 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -55.401 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -656.344686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.344686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.344686 (E_RNA) where: Base-Base interactions energy: -450.167 where: short stacking energy: -194.045 Base-Backbone interact. energy: 2.538 local terms energy: -208.716280 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -694.979498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.979498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.979498 (E_RNA) where: Base-Base interactions energy: -473.082 where: short stacking energy: -191.485 Base-Backbone interact. energy: -0.191 local terms energy: -221.706702 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -54.085 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: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -203.885400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.885400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.885400 (E_RNA) where: Base-Base interactions energy: -81.738 where: short stacking energy: -55.750 Base-Backbone interact. energy: 4.320 local terms energy: -126.467484 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: 6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -934.785122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.785122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.785122 (E_RNA) where: Base-Base interactions energy: -649.824 where: short stacking energy: -287.005 Base-Backbone interact. energy: -0.305 local terms energy: -284.655839 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -90.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -890.075589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.075589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.075589 (E_RNA) where: Base-Base interactions energy: -626.882 where: short stacking energy: -274.975 Base-Backbone interact. energy: -0.158 local terms energy: -263.035986 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -83.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -887.258798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.258798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.258798 (E_RNA) where: Base-Base interactions energy: -611.083 where: short stacking energy: -260.493 Base-Backbone interact. energy: -0.469 local terms energy: -275.706788 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -79.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -840.864644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.864644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.864644 (E_RNA) where: Base-Base interactions energy: -580.844 where: short stacking energy: -231.430 Base-Backbone interact. energy: -0.788 local terms energy: -259.231981 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -68.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -754.612565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.612565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.612565 (E_RNA) where: Base-Base interactions energy: -517.807 where: short stacking energy: -231.652 Base-Backbone interact. energy: -0.829 local terms energy: -235.976165 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -733.477044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.477044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.477044 (E_RNA) where: Base-Base interactions energy: -520.827 where: short stacking energy: -225.688 Base-Backbone interact. energy: -0.460 local terms energy: -212.190283 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -59.235 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -676.983329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.983329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.983329 (E_RNA) where: Base-Base interactions energy: -471.487 where: short stacking energy: -196.441 Base-Backbone interact. energy: 0.065 local terms energy: -205.561290 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -56.733 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: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -701.579361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.579361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.579361 (E_RNA) where: Base-Base interactions energy: -483.804 where: short stacking energy: -196.988 Base-Backbone interact. energy: -0.254 local terms energy: -217.521237 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -652.551131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.551131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.551131 (E_RNA) where: Base-Base interactions energy: -446.379 where: short stacking energy: -181.290 Base-Backbone interact. energy: -0.073 local terms energy: -206.098940 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -208.449902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.449902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.449902 (E_RNA) where: Base-Base interactions energy: -61.075 where: short stacking energy: -55.129 Base-Backbone interact. energy: 1.129 local terms energy: -148.504341 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -919.869436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.869436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.869436 (E_RNA) where: Base-Base interactions energy: -642.637 where: short stacking energy: -288.159 Base-Backbone interact. energy: -0.005 local terms energy: -277.228105 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -88.748 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -901.148419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.148419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.148419 (E_RNA) where: Base-Base interactions energy: -635.941 where: short stacking energy: -280.966 Base-Backbone interact. energy: -0.150 local terms energy: -265.057019 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -78.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -900.734140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.734140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.734140 (E_RNA) where: Base-Base interactions energy: -645.288 where: short stacking energy: -278.453 Base-Backbone interact. energy: -0.079 local terms energy: -255.367923 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -79.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -835.401696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.401696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.401696 (E_RNA) where: Base-Base interactions energy: -596.279 where: short stacking energy: -240.662 Base-Backbone interact. energy: -0.349 local terms energy: -238.773871 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -72.601 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: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -743.320334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.320334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.320334 (E_RNA) where: Base-Base interactions energy: -511.408 where: short stacking energy: -207.197 Base-Backbone interact. energy: -1.088 local terms energy: -230.823966 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -736.666558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.666558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.666558 (E_RNA) where: Base-Base interactions energy: -510.526 where: short stacking energy: -214.798 Base-Backbone interact. energy: -0.385 local terms energy: -225.755005 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -61.780 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -708.187957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.187957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.187957 (E_RNA) where: Base-Base interactions energy: -485.954 where: short stacking energy: -200.954 Base-Backbone interact. energy: -0.218 local terms energy: -222.015844 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -52.985 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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -710.974267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.974267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.974267 (E_RNA) where: Base-Base interactions energy: -495.248 where: short stacking energy: -213.948 Base-Backbone interact. energy: 0.802 local terms energy: -216.528567 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -57.605 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: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -665.246205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.246205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.246205 (E_RNA) where: Base-Base interactions energy: -478.753 where: short stacking energy: -187.705 Base-Backbone interact. energy: 3.160 local terms energy: -189.653485 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -193.446976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.446976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.446976 (E_RNA) where: Base-Base interactions energy: -78.638 where: short stacking energy: -62.785 Base-Backbone interact. energy: -1.360 local terms energy: -113.449557 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: 11.434 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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -918.830549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.830549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.830549 (E_RNA) where: Base-Base interactions energy: -638.010 where: short stacking energy: -276.456 Base-Backbone interact. energy: -0.459 local terms energy: -280.361664 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -85.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -904.918402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.918402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.918402 (E_RNA) where: Base-Base interactions energy: -632.183 where: short stacking energy: -270.668 Base-Backbone interact. energy: 1.382 local terms energy: -274.117744 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -79.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -884.575141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.575141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.575141 (E_RNA) where: Base-Base interactions energy: -638.278 where: short stacking energy: -258.054 Base-Backbone interact. energy: -0.143 local terms energy: -246.154318 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -75.700 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -833.784115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.784115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.784115 (E_RNA) where: Base-Base interactions energy: -576.935 where: short stacking energy: -234.933 Base-Backbone interact. energy: -0.276 local terms energy: -256.573518 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -66.155 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -757.981636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.981636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.981636 (E_RNA) where: Base-Base interactions energy: -515.957 where: short stacking energy: -208.857 Base-Backbone interact. energy: -0.871 local terms energy: -241.153931 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -61.622 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -723.872443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.872443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.872443 (E_RNA) where: Base-Base interactions energy: -508.085 where: short stacking energy: -218.847 Base-Backbone interact. energy: -1.004 local terms energy: -214.783413 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -58.391 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: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -716.960689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.960689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.960689 (E_RNA) where: Base-Base interactions energy: -516.877 where: short stacking energy: -204.849 Base-Backbone interact. energy: -1.515 local terms energy: -198.568568 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -677.121707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.121707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.121707 (E_RNA) where: Base-Base interactions energy: -485.370 where: short stacking energy: -201.066 Base-Backbone interact. energy: -0.412 local terms energy: -191.340114 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -43.791 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -650.237169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.237169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.237169 (E_RNA) where: Base-Base interactions energy: -456.547 where: short stacking energy: -181.342 Base-Backbone interact. energy: -0.497 local terms energy: -193.192850 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -199.880060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.880060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.880060 (E_RNA) where: Base-Base interactions energy: -68.929 where: short stacking energy: -66.770 Base-Backbone interact. energy: 0.156 local terms energy: -131.107626 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: 1.845 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -926.808806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.808806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.808806 (E_RNA) where: Base-Base interactions energy: -653.930 where: short stacking energy: -290.239 Base-Backbone interact. energy: 0.474 local terms energy: -273.352458 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -86.227 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: 376 Temperature: 0.950000 Total energy: -903.317415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.317415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.317415 (E_RNA) where: Base-Base interactions energy: -638.454 where: short stacking energy: -281.217 Base-Backbone interact. energy: -0.674 local terms energy: -264.188995 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -77.985 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -883.681543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.681543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.681543 (E_RNA) where: Base-Base interactions energy: -619.369 where: short stacking energy: -268.015 Base-Backbone interact. energy: -0.055 local terms energy: -264.257798 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -75.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -844.433363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.433363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.433363 (E_RNA) where: Base-Base interactions energy: -599.068 where: short stacking energy: -251.751 Base-Backbone interact. energy: -0.295 local terms energy: -245.070482 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -74.059 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -749.544089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.544089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.544089 (E_RNA) where: Base-Base interactions energy: -522.833 where: short stacking energy: -219.258 Base-Backbone interact. energy: 0.339 local terms energy: -227.049672 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -742.619774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.619774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.619774 (E_RNA) where: Base-Base interactions energy: -506.227 where: short stacking energy: -212.505 Base-Backbone interact. energy: -0.285 local terms energy: -236.107000 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -682.180075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.180075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.180075 (E_RNA) where: Base-Base interactions energy: -487.008 where: short stacking energy: -202.360 Base-Backbone interact. energy: -0.804 local terms energy: -194.368091 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -692.311436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.311436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.311436 (E_RNA) where: Base-Base interactions energy: -479.423 where: short stacking energy: -199.918 Base-Backbone interact. energy: -0.448 local terms energy: -212.440917 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -54.233 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -697.802060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.802060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.802060 (E_RNA) where: Base-Base interactions energy: -488.654 where: short stacking energy: -204.948 Base-Backbone interact. energy: -0.363 local terms energy: -208.785368 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -214.540524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.540524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.540524 (E_RNA) where: Base-Base interactions energy: -94.773 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.570 local terms energy: -119.197755 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: 4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -921.922582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.922582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.922582 (E_RNA) where: Base-Base interactions energy: -647.132 where: short stacking energy: -269.935 Base-Backbone interact. energy: 1.679 local terms energy: -276.470511 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -79.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -881.206800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.206800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.206800 (E_RNA) where: Base-Base interactions energy: -633.346 where: short stacking energy: -264.312 Base-Backbone interact. energy: 5.502 local terms energy: -253.363612 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -884.259918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.259918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.259918 (E_RNA) where: Base-Base interactions energy: -630.808 where: short stacking energy: -264.994 Base-Backbone interact. energy: -0.095 local terms energy: -253.357641 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -80.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -862.243230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.243230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.243230 (E_RNA) where: Base-Base interactions energy: -598.971 where: short stacking energy: -254.240 Base-Backbone interact. energy: -0.167 local terms energy: -263.105281 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -79.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -728.950092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.950092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.950092 (E_RNA) where: Base-Base interactions energy: -514.501 where: short stacking energy: -221.739 Base-Backbone interact. energy: 0.536 local terms energy: -214.985184 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -56.074 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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -733.429144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.429144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.429144 (E_RNA) where: Base-Base interactions energy: -508.515 where: short stacking energy: -197.563 Base-Backbone interact. energy: 0.064 local terms energy: -224.978453 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -728.374065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.374065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.374065 (E_RNA) where: Base-Base interactions energy: -506.308 where: short stacking energy: -217.549 Base-Backbone interact. energy: -0.510 local terms energy: -221.556624 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -63.691 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -707.287960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.287960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.287960 (E_RNA) where: Base-Base interactions energy: -492.986 where: short stacking energy: -194.453 Base-Backbone interact. energy: -1.177 local terms energy: -213.123983 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -56.943 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -666.511798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.511798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.511798 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -186.519 Base-Backbone interact. energy: -0.286 local terms energy: -224.904708 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -202.980366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.980366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.980366 (E_RNA) where: Base-Base interactions energy: -76.895 where: short stacking energy: -74.281 Base-Backbone interact. energy: -0.592 local terms energy: -125.493448 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -12.542 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: 378 Temperature: 0.900000 Total energy: -913.193039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.193039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.193039 (E_RNA) where: Base-Base interactions energy: -638.394 where: short stacking energy: -276.325 Base-Backbone interact. energy: -0.155 local terms energy: -274.643918 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -84.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -867.990216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.990216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.990216 (E_RNA) where: Base-Base interactions energy: -620.540 where: short stacking energy: -254.632 Base-Backbone interact. energy: 1.298 local terms energy: -248.748294 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -871.109344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.109344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.109344 (E_RNA) where: Base-Base interactions energy: -607.289 where: short stacking energy: -256.423 Base-Backbone interact. energy: -0.140 local terms energy: -263.680381 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -77.526 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -859.043465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.043465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.043465 (E_RNA) where: Base-Base interactions energy: -610.917 where: short stacking energy: -254.590 Base-Backbone interact. energy: -0.520 local terms energy: -247.607378 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -80.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -740.325396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.325396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.325396 (E_RNA) where: Base-Base interactions energy: -505.713 where: short stacking energy: -221.469 Base-Backbone interact. energy: -0.913 local terms energy: -233.699454 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -64.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -756.533813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.533813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.533813 (E_RNA) where: Base-Base interactions energy: -517.319 where: short stacking energy: -215.732 Base-Backbone interact. energy: -0.727 local terms energy: -238.486988 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -64.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -714.057393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.057393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.057393 (E_RNA) where: Base-Base interactions energy: -492.253 where: short stacking energy: -202.687 Base-Backbone interact. energy: -0.393 local terms energy: -221.411741 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -58.410 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: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -706.916746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.916746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.916746 (E_RNA) where: Base-Base interactions energy: -485.559 where: short stacking energy: -200.112 Base-Backbone interact. energy: -0.116 local terms energy: -221.241180 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -59.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -645.677035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.677035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.677035 (E_RNA) where: Base-Base interactions energy: -447.074 where: short stacking energy: -191.480 Base-Backbone interact. energy: -0.002 local terms energy: -198.601323 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -47.211 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -210.591022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.591022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.591022 (E_RNA) where: Base-Base interactions energy: -66.655 where: short stacking energy: -57.093 Base-Backbone interact. energy: -0.413 local terms energy: -143.523560 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -6.089 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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -922.663379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.663379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.663379 (E_RNA) where: Base-Base interactions energy: -632.562 where: short stacking energy: -272.662 Base-Backbone interact. energy: -0.165 local terms energy: -289.936768 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -875.392348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.392348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.392348 (E_RNA) where: Base-Base interactions energy: -598.954 where: short stacking energy: -255.412 Base-Backbone interact. energy: -0.236 local terms energy: -276.202715 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -889.857313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.857313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.857313 (E_RNA) where: Base-Base interactions energy: -620.636 where: short stacking energy: -263.652 Base-Backbone interact. energy: -0.073 local terms energy: -269.148367 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -78.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -844.887626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.887626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.887626 (E_RNA) where: Base-Base interactions energy: -582.624 where: short stacking energy: -244.315 Base-Backbone interact. energy: -0.684 local terms energy: -261.580261 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -77.303 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -733.132871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.132871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.132871 (E_RNA) where: Base-Base interactions energy: -512.497 where: short stacking energy: -214.992 Base-Backbone interact. energy: -0.466 local terms energy: -220.169216 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -60.037 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -752.616013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.616013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.616013 (E_RNA) where: Base-Base interactions energy: -515.914 where: short stacking energy: -223.000 Base-Backbone interact. energy: -0.011 local terms energy: -236.690872 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -64.516 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -717.606520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.606520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.606520 (E_RNA) where: Base-Base interactions energy: -499.322 where: short stacking energy: -206.174 Base-Backbone interact. energy: 0.213 local terms energy: -218.497548 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -705.675188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.675188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.675188 (E_RNA) where: Base-Base interactions energy: -490.971 where: short stacking energy: -198.209 Base-Backbone interact. energy: 0.323 local terms energy: -215.027163 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -52.191 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: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -657.169142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.169142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.169142 (E_RNA) where: Base-Base interactions energy: -456.991 where: short stacking energy: -192.167 Base-Backbone interact. energy: 0.804 local terms energy: -200.982475 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -206.629758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.629758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.629758 (E_RNA) where: Base-Base interactions energy: -65.636 where: short stacking energy: -37.290 Base-Backbone interact. energy: 0.278 local terms energy: -141.271936 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: 13.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -897.978059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.978059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.978059 (E_RNA) where: Base-Base interactions energy: -626.217 where: short stacking energy: -264.283 Base-Backbone interact. energy: -0.409 local terms energy: -271.351992 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -890.149812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.149812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.149812 (E_RNA) where: Base-Base interactions energy: -620.180 where: short stacking energy: -268.276 Base-Backbone interact. energy: -0.316 local terms energy: -269.654081 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -857.550056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.550056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.550056 (E_RNA) where: Base-Base interactions energy: -595.273 where: short stacking energy: -245.148 Base-Backbone interact. energy: -0.005 local terms energy: -262.272321 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -829.883166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.883166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.883166 (E_RNA) where: Base-Base interactions energy: -577.344 where: short stacking energy: -226.663 Base-Backbone interact. energy: -0.159 local terms energy: -252.380293 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -779.137919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.137919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.137919 (E_RNA) where: Base-Base interactions energy: -552.923 where: short stacking energy: -237.642 Base-Backbone interact. energy: -1.509 local terms energy: -224.706312 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -727.106574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.106574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.106574 (E_RNA) where: Base-Base interactions energy: -499.307 where: short stacking energy: -201.378 Base-Backbone interact. energy: -0.671 local terms energy: -227.128566 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -56.252 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -722.679349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.679349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.679349 (E_RNA) where: Base-Base interactions energy: -489.974 where: short stacking energy: -200.351 Base-Backbone interact. energy: -0.553 local terms energy: -232.152114 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -691.376369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.376369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.376369 (E_RNA) where: Base-Base interactions energy: -480.891 where: short stacking energy: -201.976 Base-Backbone interact. energy: -0.136 local terms energy: -210.349227 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -656.029160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.029160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.029160 (E_RNA) where: Base-Base interactions energy: -454.193 where: short stacking energy: -194.540 Base-Backbone interact. energy: -1.135 local terms energy: -200.701820 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -222.019008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.019008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.019008 (E_RNA) where: Base-Base interactions energy: -69.668 where: short stacking energy: -57.062 Base-Backbone interact. energy: 0.035 local terms energy: -152.386005 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -905.750086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.750086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.750086 (E_RNA) where: Base-Base interactions energy: -635.657 where: short stacking energy: -266.005 Base-Backbone interact. energy: -0.025 local terms energy: -270.068127 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -78.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -882.017227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.017227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.017227 (E_RNA) where: Base-Base interactions energy: -634.263 where: short stacking energy: -266.513 Base-Backbone interact. energy: -0.190 local terms energy: -247.563817 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -78.460 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -843.766204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.766204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.766204 (E_RNA) where: Base-Base interactions energy: -592.604 where: short stacking energy: -242.379 Base-Backbone interact. energy: -0.087 local terms energy: -251.075657 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -71.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -849.672235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.672235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.672235 (E_RNA) where: Base-Base interactions energy: -604.514 where: short stacking energy: -243.634 Base-Backbone interact. energy: -0.422 local terms energy: -244.736498 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -768.465338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.465338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.465338 (E_RNA) where: Base-Base interactions energy: -529.441 where: short stacking energy: -217.293 Base-Backbone interact. energy: 0.325 local terms energy: -239.349391 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -721.958589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.958589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.958589 (E_RNA) where: Base-Base interactions energy: -501.407 where: short stacking energy: -210.561 Base-Backbone interact. energy: -0.236 local terms energy: -220.315894 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -700.221843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.221843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.221843 (E_RNA) where: Base-Base interactions energy: -483.551 where: short stacking energy: -184.962 Base-Backbone interact. energy: 1.491 local terms energy: -218.161867 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -53.290 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: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -698.071882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.071882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.071882 (E_RNA) where: Base-Base interactions energy: -493.192 where: short stacking energy: -209.415 Base-Backbone interact. energy: -0.135 local terms energy: -204.745058 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -53.022 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -649.936340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.936340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.936340 (E_RNA) where: Base-Base interactions energy: -451.909 where: short stacking energy: -184.723 Base-Backbone interact. energy: -0.816 local terms energy: -197.211785 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.749 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -191.715863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.715863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.715863 (E_RNA) where: Base-Base interactions energy: -52.430 where: short stacking energy: -33.852 Base-Backbone interact. energy: -0.033 local terms energy: -139.253043 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: 12.041 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: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -919.016310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.016310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.016310 (E_RNA) where: Base-Base interactions energy: -634.233 where: short stacking energy: -271.299 Base-Backbone interact. energy: -0.068 local terms energy: -284.714777 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -87.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -881.598735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.598735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.598735 (E_RNA) where: Base-Base interactions energy: -617.242 where: short stacking energy: -265.790 Base-Backbone interact. energy: -0.053 local terms energy: -264.303697 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -75.756 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: 382 Temperature: 1.000000 Total energy: -876.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.649728 (E_RNA) where: Base-Base interactions energy: -616.848 where: short stacking energy: -258.826 Base-Backbone interact. energy: -0.384 local terms energy: -259.417982 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -72.425 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -865.112322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.112322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.112322 (E_RNA) where: Base-Base interactions energy: -617.904 where: short stacking energy: -268.381 Base-Backbone interact. energy: -0.616 local terms energy: -246.592335 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -736.820794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.820794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.820794 (E_RNA) where: Base-Base interactions energy: -515.753 where: short stacking energy: -219.636 Base-Backbone interact. energy: -0.363 local terms energy: -220.705003 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -57.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -752.695498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.695498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.695498 (E_RNA) where: Base-Base interactions energy: -502.256 where: short stacking energy: -216.933 Base-Backbone interact. energy: -0.924 local terms energy: -249.515903 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -70.173 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: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -698.224963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.224963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.224963 (E_RNA) where: Base-Base interactions energy: -480.843 where: short stacking energy: -194.049 Base-Backbone interact. energy: -1.443 local terms energy: -215.938555 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -52.432 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: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -706.590300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.590300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.590300 (E_RNA) where: Base-Base interactions energy: -498.974 where: short stacking energy: -198.837 Base-Backbone interact. energy: -0.131 local terms energy: -207.484763 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -56.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -660.837161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.837161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.837161 (E_RNA) where: Base-Base interactions energy: -443.490 where: short stacking energy: -175.187 Base-Backbone interact. energy: 0.253 local terms energy: -217.600802 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -206.512465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.512465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.512465 (E_RNA) where: Base-Base interactions energy: -65.245 where: short stacking energy: -55.453 Base-Backbone interact. energy: 0.513 local terms energy: -141.780102 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: 5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -921.863682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.863682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.863682 (E_RNA) where: Base-Base interactions energy: -638.352 where: short stacking energy: -279.935 Base-Backbone interact. energy: -0.521 local terms energy: -282.991382 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -88.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -885.721102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.721102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.721102 (E_RNA) where: Base-Base interactions energy: -617.174 where: short stacking energy: -264.238 Base-Backbone interact. energy: -0.236 local terms energy: -268.310404 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -71.428 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: 383 Temperature: 1.000000 Total energy: -876.430742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.430742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.430742 (E_RNA) where: Base-Base interactions energy: -618.782 where: short stacking energy: -254.632 Base-Backbone interact. energy: -0.029 local terms energy: -257.619505 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -849.707904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.707904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.707904 (E_RNA) where: Base-Base interactions energy: -600.173 where: short stacking energy: -250.327 Base-Backbone interact. energy: -0.085 local terms energy: -249.450119 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -77.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -728.007067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.007067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.007067 (E_RNA) where: Base-Base interactions energy: -510.504 where: short stacking energy: -222.793 Base-Backbone interact. energy: 0.041 local terms energy: -217.545010 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -59.054 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: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -725.472033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.472033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.472033 (E_RNA) where: Base-Base interactions energy: -502.904 where: short stacking energy: -206.310 Base-Backbone interact. energy: -1.027 local terms energy: -221.541823 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -58.164 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -738.287820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.287820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.287820 (E_RNA) where: Base-Base interactions energy: -518.065 where: short stacking energy: -212.519 Base-Backbone interact. energy: -1.646 local terms energy: -218.576623 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -683.737313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.737313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.737313 (E_RNA) where: Base-Base interactions energy: -467.245 where: short stacking energy: -197.522 Base-Backbone interact. energy: 0.108 local terms energy: -216.600111 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -48.948 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -657.009927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.009927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.009927 (E_RNA) where: Base-Base interactions energy: -472.384 where: short stacking energy: -195.242 Base-Backbone interact. energy: -0.933 local terms energy: -183.693149 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -201.010286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.010286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.010286 (E_RNA) where: Base-Base interactions energy: -97.029 where: short stacking energy: -64.307 Base-Backbone interact. energy: -0.977 local terms energy: -103.004125 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: 11.768 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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -903.868182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.868182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.868182 (E_RNA) where: Base-Base interactions energy: -644.501 where: short stacking energy: -272.781 Base-Backbone interact. energy: -0.251 local terms energy: -259.116756 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -870.398403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.398403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.398403 (E_RNA) where: Base-Base interactions energy: -612.575 where: short stacking energy: -258.985 Base-Backbone interact. energy: -0.500 local terms energy: -257.323572 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -887.224119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.224119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.224119 (E_RNA) where: Base-Base interactions energy: -629.853 where: short stacking energy: -265.411 Base-Backbone interact. energy: -0.275 local terms energy: -257.095571 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -78.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -852.845936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.845936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.845936 (E_RNA) where: Base-Base interactions energy: -601.652 where: short stacking energy: -249.370 Base-Backbone interact. energy: -0.123 local terms energy: -251.070582 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -78.813 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -744.427458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.427458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.427458 (E_RNA) where: Base-Base interactions energy: -507.669 where: short stacking energy: -201.610 Base-Backbone interact. energy: -0.716 local terms energy: -236.042746 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -716.423876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.423876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.423876 (E_RNA) where: Base-Base interactions energy: -494.979 where: short stacking energy: -205.458 Base-Backbone interact. energy: -1.462 local terms energy: -219.982595 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -707.079403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.079403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.079403 (E_RNA) where: Base-Base interactions energy: -491.505 where: short stacking energy: -213.863 Base-Backbone interact. energy: -0.467 local terms energy: -215.107511 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -60.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -692.438470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.438470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.438470 (E_RNA) where: Base-Base interactions energy: -489.155 where: short stacking energy: -190.495 Base-Backbone interact. energy: 1.446 local terms energy: -204.729927 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -671.837531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.837531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.837531 (E_RNA) where: Base-Base interactions energy: -477.702 where: short stacking energy: -199.276 Base-Backbone interact. energy: -0.454 local terms energy: -193.681949 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -194.378903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.378903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.378903 (E_RNA) where: Base-Base interactions energy: -58.869 where: short stacking energy: -41.916 Base-Backbone interact. energy: -1.518 local terms energy: -133.991713 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: 7.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -909.947610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.947610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.947610 (E_RNA) where: Base-Base interactions energy: -639.006 where: short stacking energy: -268.654 Base-Backbone interact. energy: -0.057 local terms energy: -270.885011 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -80.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -883.381777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.381777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.381777 (E_RNA) where: Base-Base interactions energy: -610.855 where: short stacking energy: -261.887 Base-Backbone interact. energy: -0.110 local terms energy: -272.416968 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -82.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -850.565765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.565765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.565765 (E_RNA) where: Base-Base interactions energy: -601.077 where: short stacking energy: -250.808 Base-Backbone interact. energy: -0.504 local terms energy: -248.983864 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -71.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -830.310265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.310265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.310265 (E_RNA) where: Base-Base interactions energy: -583.142 where: short stacking energy: -251.034 Base-Backbone interact. energy: 2.365 local terms energy: -249.533633 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -72.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -761.714503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.714503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.714503 (E_RNA) where: Base-Base interactions energy: -525.926 where: short stacking energy: -212.536 Base-Backbone interact. energy: -0.384 local terms energy: -235.404324 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -64.961 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -736.420915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.420915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.420915 (E_RNA) where: Base-Base interactions energy: -503.206 where: short stacking energy: -208.116 Base-Backbone interact. energy: -0.546 local terms energy: -232.668562 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -700.246922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.246922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.246922 (E_RNA) where: Base-Base interactions energy: -492.193 where: short stacking energy: -193.445 Base-Backbone interact. energy: -0.697 local terms energy: -207.356234 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -688.511284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.511284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.511284 (E_RNA) where: Base-Base interactions energy: -479.169 where: short stacking energy: -201.981 Base-Backbone interact. energy: -0.038 local terms energy: -209.304393 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -51.470 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: 385 Temperature: 1.300000 Total energy: -689.079516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.079516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.079516 (E_RNA) where: Base-Base interactions energy: -490.295 where: short stacking energy: -195.911 Base-Backbone interact. energy: -0.780 local terms energy: -198.004464 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -201.022766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.022766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.022766 (E_RNA) where: Base-Base interactions energy: -62.433 where: short stacking energy: -45.190 Base-Backbone interact. energy: -0.726 local terms energy: -137.863313 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: 7.462 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -907.256972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.256972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.256972 (E_RNA) where: Base-Base interactions energy: -635.553 where: short stacking energy: -280.109 Base-Backbone interact. energy: -0.209 local terms energy: -271.495423 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -80.993 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: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -894.376137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.376137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.376137 (E_RNA) where: Base-Base interactions energy: -632.605 where: short stacking energy: -258.801 Base-Backbone interact. energy: 0.044 local terms energy: -261.816085 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -829.360009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.360009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.360009 (E_RNA) where: Base-Base interactions energy: -575.650 where: short stacking energy: -240.617 Base-Backbone interact. energy: -0.239 local terms energy: -253.470880 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -74.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -850.955892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.955892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.955892 (E_RNA) where: Base-Base interactions energy: -596.906 where: short stacking energy: -239.833 Base-Backbone interact. energy: -2.016 local terms energy: -252.033876 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -68.355 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -753.811298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.811298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.811298 (E_RNA) where: Base-Base interactions energy: -523.339 where: short stacking energy: -218.193 Base-Backbone interact. energy: -0.197 local terms energy: -230.275586 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -735.167084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.167084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.167084 (E_RNA) where: Base-Base interactions energy: -510.850 where: short stacking energy: -215.596 Base-Backbone interact. energy: 0.185 local terms energy: -224.501970 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -62.798 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: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -721.041487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.041487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.041487 (E_RNA) where: Base-Base interactions energy: -499.409 where: short stacking energy: -218.054 Base-Backbone interact. energy: 1.806 local terms energy: -223.437880 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -695.815832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.815832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.815832 (E_RNA) where: Base-Base interactions energy: -482.778 where: short stacking energy: -188.977 Base-Backbone interact. energy: -0.472 local terms energy: -212.565318 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.674 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: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -669.466576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.466576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.466576 (E_RNA) where: Base-Base interactions energy: -466.797 where: short stacking energy: -185.939 Base-Backbone interact. energy: -0.426 local terms energy: -202.243164 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -196.506954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.506954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.506954 (E_RNA) where: Base-Base interactions energy: -54.188 where: short stacking energy: -45.164 Base-Backbone interact. energy: 0.156 local terms energy: -142.474349 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: 3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -918.753026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.753026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.753026 (E_RNA) where: Base-Base interactions energy: -646.578 where: short stacking energy: -267.596 Base-Backbone interact. energy: -0.148 local terms energy: -272.026650 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -73.519 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: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -858.052122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.052122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.052122 (E_RNA) where: Base-Base interactions energy: -600.238 where: short stacking energy: -254.788 Base-Backbone interact. energy: -0.080 local terms energy: -257.733985 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -74.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -891.706694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.706694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.706694 (E_RNA) where: Base-Base interactions energy: -619.195 where: short stacking energy: -268.682 Base-Backbone interact. energy: -0.004 local terms energy: -272.507728 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -83.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -858.580977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.580977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.580977 (E_RNA) where: Base-Base interactions energy: -602.871 where: short stacking energy: -252.838 Base-Backbone interact. energy: -0.803 local terms energy: -254.907292 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -76.832 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -753.000564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.000564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.000564 (E_RNA) where: Base-Base interactions energy: -518.422 where: short stacking energy: -214.159 Base-Backbone interact. energy: -0.185 local terms energy: -234.393151 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -62.410 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -738.070700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.070700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.070700 (E_RNA) where: Base-Base interactions energy: -507.693 where: short stacking energy: -203.790 Base-Backbone interact. energy: -0.214 local terms energy: -230.163618 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -727.387308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.387308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.387308 (E_RNA) where: Base-Base interactions energy: -484.239 where: short stacking energy: -198.756 Base-Backbone interact. energy: -0.296 local terms energy: -242.852074 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -53.990 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: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -699.749657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.749657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.749657 (E_RNA) where: Base-Base interactions energy: -483.740 where: short stacking energy: -199.445 Base-Backbone interact. energy: -0.074 local terms energy: -215.935742 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -618.958663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.958663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.958663 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -177.233 Base-Backbone interact. energy: 0.578 local terms energy: -178.916444 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -193.335136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.335136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.335136 (E_RNA) where: Base-Base interactions energy: -65.271 where: short stacking energy: -45.649 Base-Backbone interact. energy: -1.558 local terms energy: -126.506602 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: 9.329 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: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -901.469985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.469985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.469985 (E_RNA) where: Base-Base interactions energy: -641.217 where: short stacking energy: -255.841 Base-Backbone interact. energy: -0.455 local terms energy: -259.797268 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -71.727 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -868.508924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.508924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.508924 (E_RNA) where: Base-Base interactions energy: -601.658 where: short stacking energy: -252.008 Base-Backbone interact. energy: -1.410 local terms energy: -265.441130 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -79.104 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: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -874.618982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.618982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.618982 (E_RNA) where: Base-Base interactions energy: -606.746 where: short stacking energy: -249.425 Base-Backbone interact. energy: -0.704 local terms energy: -267.168516 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -77.594 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -864.121627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.121627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.121627 (E_RNA) where: Base-Base interactions energy: -610.349 where: short stacking energy: -254.151 Base-Backbone interact. energy: -0.383 local terms energy: -253.390134 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -77.111 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -738.047060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.047060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.047060 (E_RNA) where: Base-Base interactions energy: -507.734 where: short stacking energy: -217.074 Base-Backbone interact. energy: -0.412 local terms energy: -229.901089 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -745.070509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.070509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.070509 (E_RNA) where: Base-Base interactions energy: -517.720 where: short stacking energy: -223.029 Base-Backbone interact. energy: -0.226 local terms energy: -227.124822 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -738.579008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.579008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.579008 (E_RNA) where: Base-Base interactions energy: -509.570 where: short stacking energy: -195.986 Base-Backbone interact. energy: -2.092 local terms energy: -226.916968 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -698.778653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.778653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.778653 (E_RNA) where: Base-Base interactions energy: -494.871 where: short stacking energy: -209.541 Base-Backbone interact. energy: -0.356 local terms energy: -203.551612 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -55.009 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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -653.494682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.494682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.494682 (E_RNA) where: Base-Base interactions energy: -448.621 where: short stacking energy: -177.053 Base-Backbone interact. energy: -1.540 local terms energy: -203.333680 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -200.109201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.109201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.109201 (E_RNA) where: Base-Base interactions energy: -83.745 where: short stacking energy: -72.669 Base-Backbone interact. energy: 5.048 local terms energy: -121.412131 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -907.101509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.101509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.101509 (E_RNA) where: Base-Base interactions energy: -644.179 where: short stacking energy: -275.303 Base-Backbone interact. energy: -0.195 local terms energy: -262.727438 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -76.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -882.697392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.697392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.697392 (E_RNA) where: Base-Base interactions energy: -626.832 where: short stacking energy: -267.553 Base-Backbone interact. energy: 0.216 local terms energy: -256.081496 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -82.452 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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -868.753545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.753545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.753545 (E_RNA) where: Base-Base interactions energy: -607.574 where: short stacking energy: -253.069 Base-Backbone interact. energy: -0.192 local terms energy: -260.987756 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -77.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -880.214434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.214434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.214434 (E_RNA) where: Base-Base interactions energy: -617.704 where: short stacking energy: -256.466 Base-Backbone interact. energy: 0.410 local terms energy: -262.920644 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -83.612 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -763.185419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.185419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.185419 (E_RNA) where: Base-Base interactions energy: -539.636 where: short stacking energy: -219.251 Base-Backbone interact. energy: -0.824 local terms energy: -222.724595 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -56.291 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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -752.551912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.551912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.551912 (E_RNA) where: Base-Base interactions energy: -534.302 where: short stacking energy: -225.714 Base-Backbone interact. energy: -0.189 local terms energy: -218.061305 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -691.783949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.783949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.783949 (E_RNA) where: Base-Base interactions energy: -473.955 where: short stacking energy: -198.332 Base-Backbone interact. energy: 0.241 local terms energy: -218.070030 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -691.376132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.376132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.376132 (E_RNA) where: Base-Base interactions energy: -474.292 where: short stacking energy: -198.292 Base-Backbone interact. energy: -1.622 local terms energy: -215.462127 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -56.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -672.393346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.393346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.393346 (E_RNA) where: Base-Base interactions energy: -480.402 where: short stacking energy: -195.119 Base-Backbone interact. energy: -0.195 local terms energy: -191.796851 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -231.203021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.203021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.203021 (E_RNA) where: Base-Base interactions energy: -88.446 where: short stacking energy: -68.298 Base-Backbone interact. energy: 8.885 local terms energy: -151.642109 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -908.374763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.374763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.374763 (E_RNA) where: Base-Base interactions energy: -645.652 where: short stacking energy: -270.866 Base-Backbone interact. energy: -0.048 local terms energy: -262.675033 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -885.600779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.600779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.600779 (E_RNA) where: Base-Base interactions energy: -620.279 where: short stacking energy: -249.264 Base-Backbone interact. energy: -0.506 local terms energy: -264.816286 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -76.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -882.557239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.557239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.557239 (E_RNA) where: Base-Base interactions energy: -615.575 where: short stacking energy: -273.068 Base-Backbone interact. energy: -0.089 local terms energy: -266.893546 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -84.682 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -845.483027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.483027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.483027 (E_RNA) where: Base-Base interactions energy: -595.974 where: short stacking energy: -247.324 Base-Backbone interact. energy: -0.623 local terms energy: -248.885887 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -76.358 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -778.079331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.079331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.079331 (E_RNA) where: Base-Base interactions energy: -532.870 where: short stacking energy: -220.154 Base-Backbone interact. energy: -1.546 local terms energy: -243.663728 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -66.415 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -715.720860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.720860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.720860 (E_RNA) where: Base-Base interactions energy: -512.105 where: short stacking energy: -216.118 Base-Backbone interact. energy: -0.933 local terms energy: -202.683085 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -52.675 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -707.421283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.421283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.421283 (E_RNA) where: Base-Base interactions energy: -487.503 where: short stacking energy: -193.738 Base-Backbone interact. energy: -2.162 local terms energy: -217.756346 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -682.928510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.928510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.928510 (E_RNA) where: Base-Base interactions energy: -478.412 where: short stacking energy: -194.150 Base-Backbone interact. energy: -0.435 local terms energy: -204.081649 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -53.042 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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -678.020711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.020711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.020711 (E_RNA) where: Base-Base interactions energy: -469.071 where: short stacking energy: -197.298 Base-Backbone interact. energy: -0.358 local terms energy: -208.591480 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -203.446247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.446247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.446247 (E_RNA) where: Base-Base interactions energy: -66.451 where: short stacking energy: -53.965 Base-Backbone interact. energy: 0.404 local terms energy: -137.399463 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: 10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -894.996709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.996709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.996709 (E_RNA) where: Base-Base interactions energy: -628.967 where: short stacking energy: -267.955 Base-Backbone interact. energy: -0.590 local terms energy: -265.439545 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -81.613 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: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -901.325772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.325772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.325772 (E_RNA) where: Base-Base interactions energy: -634.587 where: short stacking energy: -271.027 Base-Backbone interact. energy: 0.055 local terms energy: -266.793571 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -80.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -874.099479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.099479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.099479 (E_RNA) where: Base-Base interactions energy: -615.613 where: short stacking energy: -263.003 Base-Backbone interact. energy: -0.059 local terms energy: -258.426851 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -81.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -857.423152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.423152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.423152 (E_RNA) where: Base-Base interactions energy: -596.507 where: short stacking energy: -253.485 Base-Backbone interact. energy: -0.117 local terms energy: -260.799287 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -744.604329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.604329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.604329 (E_RNA) where: Base-Base interactions energy: -524.062 where: short stacking energy: -218.913 Base-Backbone interact. energy: -0.411 local terms energy: -220.131010 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -718.405163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.405163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.405163 (E_RNA) where: Base-Base interactions energy: -505.421 where: short stacking energy: -210.587 Base-Backbone interact. energy: -0.602 local terms energy: -212.382417 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -56.945 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -723.709923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.709923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.709923 (E_RNA) where: Base-Base interactions energy: -497.801 where: short stacking energy: -203.289 Base-Backbone interact. energy: 0.311 local terms energy: -226.220232 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -55.789 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: 391 Temperature: 1.250000 Total energy: -698.850509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.850509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.850509 (E_RNA) where: Base-Base interactions energy: -489.225 where: short stacking energy: -207.262 Base-Backbone interact. energy: -0.175 local terms energy: -209.451267 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -681.689338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.689338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.689338 (E_RNA) where: Base-Base interactions energy: -486.818 where: short stacking energy: -200.267 Base-Backbone interact. energy: 0.547 local terms energy: -195.418879 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -48.069 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -213.646238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.646238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.646238 (E_RNA) where: Base-Base interactions energy: -70.194 where: short stacking energy: -65.602 Base-Backbone interact. energy: 1.518 local terms energy: -144.970152 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -904.802303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.802303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.802303 (E_RNA) where: Base-Base interactions energy: -645.737 where: short stacking energy: -278.083 Base-Backbone interact. energy: -0.068 local terms energy: -258.997362 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -77.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -883.321114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.321114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.321114 (E_RNA) where: Base-Base interactions energy: -620.689 where: short stacking energy: -268.322 Base-Backbone interact. energy: -0.304 local terms energy: -262.328264 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -77.932 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -906.436583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.436583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.436583 (E_RNA) where: Base-Base interactions energy: -628.712 where: short stacking energy: -272.075 Base-Backbone interact. energy: 0.924 local terms energy: -278.648768 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -85.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -859.747681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.747681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.747681 (E_RNA) where: Base-Base interactions energy: -590.703 where: short stacking energy: -246.216 Base-Backbone interact. energy: 0.136 local terms energy: -269.181446 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -81.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -754.014687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.014687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.014687 (E_RNA) where: Base-Base interactions energy: -515.730 where: short stacking energy: -223.791 Base-Backbone interact. energy: -1.040 local terms energy: -237.243910 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -731.473709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.473709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.473709 (E_RNA) where: Base-Base interactions energy: -502.060 where: short stacking energy: -214.106 Base-Backbone interact. energy: -0.218 local terms energy: -229.195874 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -62.268 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: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -719.409225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.409225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.409225 (E_RNA) where: Base-Base interactions energy: -485.538 where: short stacking energy: -192.239 Base-Backbone interact. energy: -0.524 local terms energy: -233.347386 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -53.415 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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -701.369691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.369691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.369691 (E_RNA) where: Base-Base interactions energy: -490.787 where: short stacking energy: -195.798 Base-Backbone interact. energy: -0.015 local terms energy: -210.567180 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -679.516488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.516488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.516488 (E_RNA) where: Base-Base interactions energy: -475.404 where: short stacking energy: -203.092 Base-Backbone interact. energy: -0.184 local terms energy: -203.928341 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -211.949126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.949126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.949126 (E_RNA) where: Base-Base interactions energy: -68.595 where: short stacking energy: -59.903 Base-Backbone interact. energy: 1.277 local terms energy: -144.631149 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -1.050 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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -904.533790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.533790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.533790 (E_RNA) where: Base-Base interactions energy: -628.276 where: short stacking energy: -257.143 Base-Backbone interact. energy: -0.307 local terms energy: -275.950454 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -909.170593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.170593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.170593 (E_RNA) where: Base-Base interactions energy: -628.888 where: short stacking energy: -271.180 Base-Backbone interact. energy: -0.328 local terms energy: -279.955263 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -88.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -895.558637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.558637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.558637 (E_RNA) where: Base-Base interactions energy: -634.292 where: short stacking energy: -272.350 Base-Backbone interact. energy: -0.086 local terms energy: -261.180347 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -80.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -837.743255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.743255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.743255 (E_RNA) where: Base-Base interactions energy: -582.237 where: short stacking energy: -239.480 Base-Backbone interact. energy: -1.450 local terms energy: -254.056127 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -75.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -753.296479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.296479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.296479 (E_RNA) where: Base-Base interactions energy: -512.195 where: short stacking energy: -210.906 Base-Backbone interact. energy: -0.681 local terms energy: -240.419815 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -747.338130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.338130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.338130 (E_RNA) where: Base-Base interactions energy: -515.601 where: short stacking energy: -219.210 Base-Backbone interact. energy: -0.250 local terms energy: -231.486731 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -64.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -709.485321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.485321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.485321 (E_RNA) where: Base-Base interactions energy: -493.870 where: short stacking energy: -207.899 Base-Backbone interact. energy: 1.729 local terms energy: -217.343809 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -52.632 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -688.815150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.815150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.815150 (E_RNA) where: Base-Base interactions energy: -502.339 where: short stacking energy: -209.886 Base-Backbone interact. energy: -0.136 local terms energy: -186.339981 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -696.265742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.265742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.265742 (E_RNA) where: Base-Base interactions energy: -477.016 where: short stacking energy: -203.437 Base-Backbone interact. energy: 1.268 local terms energy: -220.517806 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -196.283837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.283837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.283837 (E_RNA) where: Base-Base interactions energy: -70.201 where: short stacking energy: -64.249 Base-Backbone interact. energy: -2.020 local terms energy: -124.062684 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: 1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -929.949978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.949978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.949978 (E_RNA) where: Base-Base interactions energy: -644.694 where: short stacking energy: -280.097 Base-Backbone interact. energy: -0.260 local terms energy: -284.996535 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -88.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -892.186582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.186582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.186582 (E_RNA) where: Base-Base interactions energy: -629.505 where: short stacking energy: -259.451 Base-Backbone interact. energy: -0.551 local terms energy: -262.130583 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -77.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -885.349938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.349938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.349938 (E_RNA) where: Base-Base interactions energy: -623.660 where: short stacking energy: -256.596 Base-Backbone interact. energy: -0.132 local terms energy: -261.558311 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -74.393 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -846.467707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.467707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.467707 (E_RNA) where: Base-Base interactions energy: -595.142 where: short stacking energy: -236.905 Base-Backbone interact. energy: 0.640 local terms energy: -251.965103 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -69.501 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -755.152345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.152345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.152345 (E_RNA) where: Base-Base interactions energy: -518.771 where: short stacking energy: -231.487 Base-Backbone interact. energy: -1.399 local terms energy: -234.982155 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -739.962292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.962292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.962292 (E_RNA) where: Base-Base interactions energy: -514.962 where: short stacking energy: -216.281 Base-Backbone interact. energy: -0.206 local terms energy: -224.794272 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -65.989 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -717.599580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.599580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.599580 (E_RNA) where: Base-Base interactions energy: -506.788 where: short stacking energy: -211.973 Base-Backbone interact. energy: -0.449 local terms energy: -210.363028 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -58.366 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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -669.998677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.998677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.998677 (E_RNA) where: Base-Base interactions energy: -455.569 where: short stacking energy: -182.174 Base-Backbone interact. energy: -1.393 local terms energy: -213.037328 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -58.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -650.691861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.691861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.691861 (E_RNA) where: Base-Base interactions energy: -463.877 where: short stacking energy: -185.890 Base-Backbone interact. energy: -0.072 local terms energy: -186.742840 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -50.631 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -220.050453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.050453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.050453 (E_RNA) where: Base-Base interactions energy: -85.288 where: short stacking energy: -56.202 Base-Backbone interact. energy: -0.597 local terms energy: -134.166041 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: 3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -912.174569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.174569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.174569 (E_RNA) where: Base-Base interactions energy: -641.751 where: short stacking energy: -265.409 Base-Backbone interact. energy: -0.090 local terms energy: -270.334336 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -84.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -895.589915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.589915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.589915 (E_RNA) where: Base-Base interactions energy: -620.522 where: short stacking energy: -263.871 Base-Backbone interact. energy: -0.132 local terms energy: -274.935262 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -78.863 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -879.172161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.172161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.172161 (E_RNA) where: Base-Base interactions energy: -613.971 where: short stacking energy: -268.965 Base-Backbone interact. energy: -0.688 local terms energy: -264.513536 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -83.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -838.178563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.178563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.178563 (E_RNA) where: Base-Base interactions energy: -593.646 where: short stacking energy: -236.118 Base-Backbone interact. energy: 1.890 local terms energy: -246.423238 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -69.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -755.638042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.638042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.638042 (E_RNA) where: Base-Base interactions energy: -516.139 where: short stacking energy: -216.463 Base-Backbone interact. energy: -0.405 local terms energy: -239.093460 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -63.151 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -728.180394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.180394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.180394 (E_RNA) where: Base-Base interactions energy: -494.343 where: short stacking energy: -220.146 Base-Backbone interact. energy: -0.537 local terms energy: -233.300581 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -742.417233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.417233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.417233 (E_RNA) where: Base-Base interactions energy: -511.914 where: short stacking energy: -221.421 Base-Backbone interact. energy: -1.870 local terms energy: -228.633983 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -682.589669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.589669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.589669 (E_RNA) where: Base-Base interactions energy: -471.755 where: short stacking energy: -202.423 Base-Backbone interact. energy: -0.392 local terms energy: -210.442261 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -681.180928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.180928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.180928 (E_RNA) where: Base-Base interactions energy: -464.513 where: short stacking energy: -185.752 Base-Backbone interact. energy: -0.514 local terms energy: -216.154851 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -199.823041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.823041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.823041 (E_RNA) where: Base-Base interactions energy: -75.992 where: short stacking energy: -51.031 Base-Backbone interact. energy: -1.474 local terms energy: -122.357550 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: 5.035 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: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -923.045120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.045120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.045120 (E_RNA) where: Base-Base interactions energy: -643.571 where: short stacking energy: -282.751 Base-Backbone interact. energy: -0.074 local terms energy: -279.399993 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -85.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -885.699413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.699413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.699413 (E_RNA) where: Base-Base interactions energy: -637.848 where: short stacking energy: -261.680 Base-Backbone interact. energy: 0.214 local terms energy: -248.065713 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -74.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -869.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.954468 (E_RNA) where: Base-Base interactions energy: -608.503 where: short stacking energy: -243.074 Base-Backbone interact. energy: -0.395 local terms energy: -261.056022 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -75.198 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -852.887407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.887407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.887407 (E_RNA) where: Base-Base interactions energy: -586.803 where: short stacking energy: -235.344 Base-Backbone interact. energy: -1.783 local terms energy: -264.302004 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -748.354182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.354182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.354182 (E_RNA) where: Base-Base interactions energy: -508.991 where: short stacking energy: -229.162 Base-Backbone interact. energy: 0.594 local terms energy: -239.956668 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -64.972 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -728.319735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.319735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.319735 (E_RNA) where: Base-Base interactions energy: -507.896 where: short stacking energy: -216.617 Base-Backbone interact. energy: 0.032 local terms energy: -220.456272 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -725.429582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.429582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.429582 (E_RNA) where: Base-Base interactions energy: -503.113 where: short stacking energy: -215.885 Base-Backbone interact. energy: -0.166 local terms energy: -222.150909 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -692.294291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.294291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.294291 (E_RNA) where: Base-Base interactions energy: -494.490 where: short stacking energy: -209.151 Base-Backbone interact. energy: 0.095 local terms energy: -197.899095 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -60.188 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -669.512108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.512108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.512108 (E_RNA) where: Base-Base interactions energy: -465.999 where: short stacking energy: -193.234 Base-Backbone interact. energy: 0.314 local terms energy: -203.827380 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -41.082 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -205.339573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.339573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.339573 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -62.668 Base-Backbone interact. energy: -1.592 local terms energy: -131.376643 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -927.104398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.104398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.104398 (E_RNA) where: Base-Base interactions energy: -646.282 where: short stacking energy: -283.182 Base-Backbone interact. energy: -0.002 local terms energy: -280.819724 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -81.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -894.572924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.572924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.572924 (E_RNA) where: Base-Base interactions energy: -628.585 where: short stacking energy: -268.378 Base-Backbone interact. energy: -0.167 local terms energy: -265.820238 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -76.638 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: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -876.757451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.757451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.757451 (E_RNA) where: Base-Base interactions energy: -627.548 where: short stacking energy: -265.481 Base-Backbone interact. energy: 1.234 local terms energy: -250.443369 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -78.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -857.404720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.404720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.404720 (E_RNA) where: Base-Base interactions energy: -608.771 where: short stacking energy: -252.548 Base-Backbone interact. energy: -1.170 local terms energy: -247.463327 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -755.950437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.950437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.950437 (E_RNA) where: Base-Base interactions energy: -517.938 where: short stacking energy: -226.526 Base-Backbone interact. energy: -0.002 local terms energy: -238.010567 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -739.361790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.361790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.361790 (E_RNA) where: Base-Base interactions energy: -502.617 where: short stacking energy: -203.152 Base-Backbone interact. energy: -0.870 local terms energy: -235.875425 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -700.838640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.838640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.838640 (E_RNA) where: Base-Base interactions energy: -486.960 where: short stacking energy: -196.686 Base-Backbone interact. energy: -0.487 local terms energy: -213.390957 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -711.192177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.192177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.192177 (E_RNA) where: Base-Base interactions energy: -499.638 where: short stacking energy: -209.353 Base-Backbone interact. energy: -0.271 local terms energy: -211.283483 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -710.142844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.142844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.142844 (E_RNA) where: Base-Base interactions energy: -497.400 where: short stacking energy: -207.446 Base-Backbone interact. energy: -0.407 local terms energy: -212.335433 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -200.836335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.836335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.836335 (E_RNA) where: Base-Base interactions energy: -70.354 where: short stacking energy: -59.562 Base-Backbone interact. energy: 2.275 local terms energy: -132.757614 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -2.766 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: 398 Temperature: 0.900000 Total energy: -905.814719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.814719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.814719 (E_RNA) where: Base-Base interactions energy: -640.578 where: short stacking energy: -273.241 Base-Backbone interact. energy: -0.386 local terms energy: -264.851140 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -75.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -916.250070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.250070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.250070 (E_RNA) where: Base-Base interactions energy: -647.109 where: short stacking energy: -281.041 Base-Backbone interact. energy: -0.661 local terms energy: -268.480247 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -82.099 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -880.174130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.174130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.174130 (E_RNA) where: Base-Base interactions energy: -618.886 where: short stacking energy: -253.599 Base-Backbone interact. energy: -1.385 local terms energy: -259.903149 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -80.650 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: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -841.737444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.737444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.737444 (E_RNA) where: Base-Base interactions energy: -597.118 where: short stacking energy: -254.763 Base-Backbone interact. energy: -0.429 local terms energy: -244.191382 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -74.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -757.965545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.965545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.965545 (E_RNA) where: Base-Base interactions energy: -524.771 where: short stacking energy: -225.763 Base-Backbone interact. energy: -0.289 local terms energy: -232.905706 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -64.840 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -735.235356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.235356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.235356 (E_RNA) where: Base-Base interactions energy: -491.602 where: short stacking energy: -202.297 Base-Backbone interact. energy: -0.412 local terms energy: -243.220896 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -55.913 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: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -739.333383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.333383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.333383 (E_RNA) where: Base-Base interactions energy: -523.507 where: short stacking energy: -211.208 Base-Backbone interact. energy: 0.523 local terms energy: -216.349947 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -699.906118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.906118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.906118 (E_RNA) where: Base-Base interactions energy: -478.755 where: short stacking energy: -212.348 Base-Backbone interact. energy: -0.346 local terms energy: -220.804885 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -68.014 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -662.640058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.640058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.640058 (E_RNA) where: Base-Base interactions energy: -460.921 where: short stacking energy: -189.453 Base-Backbone interact. energy: 0.577 local terms energy: -202.296507 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -197.927941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.927941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.927941 (E_RNA) where: Base-Base interactions energy: -63.768 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.879 local terms energy: -133.280766 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: 11.077 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -897.175660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.175660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.175660 (E_RNA) where: Base-Base interactions energy: -627.251 where: short stacking energy: -261.652 Base-Backbone interact. energy: 0.950 local terms energy: -270.875085 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -71.759 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: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -895.531647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.531647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.531647 (E_RNA) where: Base-Base interactions energy: -637.957 where: short stacking energy: -260.135 Base-Backbone interact. energy: -0.270 local terms energy: -257.305017 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -74.494 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -870.542195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.542195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.542195 (E_RNA) where: Base-Base interactions energy: -599.490 where: short stacking energy: -250.673 Base-Backbone interact. energy: -0.124 local terms energy: -270.928249 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -78.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -864.571465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.571465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.571465 (E_RNA) where: Base-Base interactions energy: -618.152 where: short stacking energy: -259.250 Base-Backbone interact. energy: -0.119 local terms energy: -246.301185 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -76.590 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -747.503344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.503344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.503344 (E_RNA) where: Base-Base interactions energy: -526.796 where: short stacking energy: -234.160 Base-Backbone interact. energy: 0.361 local terms energy: -221.068278 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -62.875 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: 399 Temperature: 1.150000 Total energy: -743.270915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.270915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.270915 (E_RNA) where: Base-Base interactions energy: -526.675 where: short stacking energy: -232.517 Base-Backbone interact. energy: -0.285 local terms energy: -216.310269 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -67.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -728.549592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.549592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.549592 (E_RNA) where: Base-Base interactions energy: -511.685 where: short stacking energy: -210.557 Base-Backbone interact. energy: -1.076 local terms energy: -215.788919 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -686.778773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.778773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.778773 (E_RNA) where: Base-Base interactions energy: -490.357 where: short stacking energy: -205.450 Base-Backbone interact. energy: -0.247 local terms energy: -196.174750 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.993 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -664.578873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.578873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.578873 (E_RNA) where: Base-Base interactions energy: -446.656 where: short stacking energy: -180.272 Base-Backbone interact. energy: -0.469 local terms energy: -217.453973 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -210.595601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.595601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.595601 (E_RNA) where: Base-Base interactions energy: -65.943 where: short stacking energy: -57.630 Base-Backbone interact. energy: -1.360 local terms energy: -143.292700 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -913.240540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.240540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.240540 (E_RNA) where: Base-Base interactions energy: -642.431 where: short stacking energy: -268.704 Base-Backbone interact. energy: 0.568 local terms energy: -271.377083 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -79.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -890.404318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.404318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.404318 (E_RNA) where: Base-Base interactions energy: -631.653 where: short stacking energy: -272.330 Base-Backbone interact. energy: -0.060 local terms energy: -258.691427 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -79.230 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -869.159827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.159827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.159827 (E_RNA) where: Base-Base interactions energy: -599.468 where: short stacking energy: -254.436 Base-Backbone interact. energy: -0.056 local terms energy: -269.635905 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -78.747 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: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -865.730201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.730201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.730201 (E_RNA) where: Base-Base interactions energy: -599.461 where: short stacking energy: -240.739 Base-Backbone interact. energy: -0.210 local terms energy: -266.058990 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -74.368 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -745.665787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.665787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.665787 (E_RNA) where: Base-Base interactions energy: -519.686 where: short stacking energy: -228.901 Base-Backbone interact. energy: -1.431 local terms energy: -224.548030 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -732.624157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.624157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.624157 (E_RNA) where: Base-Base interactions energy: -495.126 where: short stacking energy: -215.119 Base-Backbone interact. energy: -1.267 local terms energy: -236.231201 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -66.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -705.609175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.609175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.609175 (E_RNA) where: Base-Base interactions energy: -481.528 where: short stacking energy: -203.927 Base-Backbone interact. energy: 0.052 local terms energy: -224.133445 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -53.035 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -698.455283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.455283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.455283 (E_RNA) where: Base-Base interactions energy: -493.422 where: short stacking energy: -209.435 Base-Backbone interact. energy: -0.276 local terms energy: -204.757378 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -56.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -656.389709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.389709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.389709 (E_RNA) where: Base-Base interactions energy: -472.771 where: short stacking energy: -190.449 Base-Backbone interact. energy: -0.298 local terms energy: -183.321331 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -253.760422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.760422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.760422 (E_RNA) where: Base-Base interactions energy: -111.595 where: short stacking energy: -67.953 Base-Backbone interact. energy: 0.319 local terms energy: -142.484538 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -927.298579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.298579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.298579 (E_RNA) where: Base-Base interactions energy: -658.185 where: short stacking energy: -269.203 Base-Backbone interact. energy: 1.950 local terms energy: -271.063718 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -78.261 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -905.983390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.983390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.983390 (E_RNA) where: Base-Base interactions energy: -639.071 where: short stacking energy: -273.035 Base-Backbone interact. energy: -0.030 local terms energy: -266.881930 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -81.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -880.343661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.343661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.343661 (E_RNA) where: Base-Base interactions energy: -615.503 where: short stacking energy: -252.704 Base-Backbone interact. energy: 0.183 local terms energy: -265.023787 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -75.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -765.316117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.316117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.316117 (E_RNA) where: Base-Base interactions energy: -518.512 where: short stacking energy: -234.172 Base-Backbone interact. energy: -0.953 local terms energy: -245.851811 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -72.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -838.151009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.151009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.151009 (E_RNA) where: Base-Base interactions energy: -596.624 where: short stacking energy: -237.456 Base-Backbone interact. energy: -0.882 local terms energy: -240.645311 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -754.389276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.389276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.389276 (E_RNA) where: Base-Base interactions energy: -527.542 where: short stacking energy: -229.135 Base-Backbone interact. energy: -0.473 local terms energy: -226.374610 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -681.729748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.729748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.729748 (E_RNA) where: Base-Base interactions energy: -467.534 where: short stacking energy: -195.931 Base-Backbone interact. energy: -0.693 local terms energy: -213.503569 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -698.091219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.091219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.091219 (E_RNA) where: Base-Base interactions energy: -476.237 where: short stacking energy: -201.930 Base-Backbone interact. energy: -0.204 local terms energy: -221.650031 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -694.588464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.588464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.588464 (E_RNA) where: Base-Base interactions energy: -502.516 where: short stacking energy: -209.000 Base-Backbone interact. energy: 0.698 local terms energy: -192.771013 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.520 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -193.447860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.447860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.447860 (E_RNA) where: Base-Base interactions energy: -62.954 where: short stacking energy: -51.781 Base-Backbone interact. energy: 0.870 local terms energy: -131.363960 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: 0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -925.435052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.435052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.435052 (E_RNA) where: Base-Base interactions energy: -649.177 where: short stacking energy: -285.683 Base-Backbone interact. energy: -0.005 local terms energy: -276.253890 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -86.538 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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -894.794650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.794650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.794650 (E_RNA) where: Base-Base interactions energy: -619.182 where: short stacking energy: -277.338 Base-Backbone interact. energy: 1.864 local terms energy: -277.476570 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -84.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -845.935475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.935475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.935475 (E_RNA) where: Base-Base interactions energy: -607.699 where: short stacking energy: -239.052 Base-Backbone interact. energy: -0.061 local terms energy: -238.175688 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -775.897422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.897422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.897422 (E_RNA) where: Base-Base interactions energy: -536.998 where: short stacking energy: -225.985 Base-Backbone interact. energy: -0.401 local terms energy: -238.499110 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -823.959781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.959781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.959781 (E_RNA) where: Base-Base interactions energy: -578.793 where: short stacking energy: -234.026 Base-Backbone interact. energy: -0.609 local terms energy: -244.558024 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -732.679078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.679078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.679078 (E_RNA) where: Base-Base interactions energy: -512.367 where: short stacking energy: -216.346 Base-Backbone interact. energy: -0.197 local terms energy: -220.114963 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -703.204730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.204730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.204730 (E_RNA) where: Base-Base interactions energy: -489.742 where: short stacking energy: -208.530 Base-Backbone interact. energy: -0.219 local terms energy: -213.243602 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -645.789735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.789735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.789735 (E_RNA) where: Base-Base interactions energy: -452.871 where: short stacking energy: -179.514 Base-Backbone interact. energy: -1.084 local terms energy: -191.834643 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -677.772093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.772093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.772093 (E_RNA) where: Base-Base interactions energy: -472.310 where: short stacking energy: -200.082 Base-Backbone interact. energy: -0.279 local terms energy: -205.183272 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -58.077 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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -207.612429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.612429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.612429 (E_RNA) where: Base-Base interactions energy: -76.781 where: short stacking energy: -62.343 Base-Backbone interact. energy: 2.721 local terms energy: -133.551604 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -21.057 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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -900.458403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.458403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.458403 (E_RNA) where: Base-Base interactions energy: -635.654 where: short stacking energy: -268.868 Base-Backbone interact. energy: -0.018 local terms energy: -264.785716 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -81.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -893.581240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.581240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.581240 (E_RNA) where: Base-Base interactions energy: -628.404 where: short stacking energy: -268.165 Base-Backbone interact. energy: 1.537 local terms energy: -266.714592 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -78.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -866.673520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.673520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.673520 (E_RNA) where: Base-Base interactions energy: -611.531 where: short stacking energy: -261.454 Base-Backbone interact. energy: -1.053 local terms energy: -254.090470 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -78.096 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: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -826.785098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.785098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.785098 (E_RNA) where: Base-Base interactions energy: -584.829 where: short stacking energy: -228.226 Base-Backbone interact. energy: -1.773 local terms energy: -240.183121 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -755.533399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.533399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.533399 (E_RNA) where: Base-Base interactions energy: -527.992 where: short stacking energy: -231.671 Base-Backbone interact. energy: 2.216 local terms energy: -229.757988 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -62.433 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -748.508870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.508870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.508870 (E_RNA) where: Base-Base interactions energy: -511.537 where: short stacking energy: -215.463 Base-Backbone interact. energy: 0.293 local terms energy: -237.265630 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -60.252 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -745.918936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.918936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.918936 (E_RNA) where: Base-Base interactions energy: -519.553 where: short stacking energy: -216.066 Base-Backbone interact. energy: -0.253 local terms energy: -226.112696 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -71.250 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: 403 Temperature: 1.250000 Total energy: -678.602293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.602293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.602293 (E_RNA) where: Base-Base interactions energy: -483.930 where: short stacking energy: -202.528 Base-Backbone interact. energy: -0.599 local terms energy: -194.073279 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -620.626367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.626367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.626367 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -182.885 Base-Backbone interact. energy: -0.532 local terms energy: -183.566866 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -191.575531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.575531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.575531 (E_RNA) where: Base-Base interactions energy: -73.063 where: short stacking energy: -66.359 Base-Backbone interact. energy: 1.871 local terms energy: -120.384316 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -931.820949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.820949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.820949 (E_RNA) where: Base-Base interactions energy: -644.935 where: short stacking energy: -278.317 Base-Backbone interact. energy: 0.685 local terms energy: -287.571543 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -87.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -872.332943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.332943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.332943 (E_RNA) where: Base-Base interactions energy: -605.986 where: short stacking energy: -258.750 Base-Backbone interact. energy: -1.445 local terms energy: -264.901733 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -78.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -869.109930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.109930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.109930 (E_RNA) where: Base-Base interactions energy: -592.772 where: short stacking energy: -245.557 Base-Backbone interact. energy: -0.995 local terms energy: -275.343027 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -77.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -873.587244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.587244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.587244 (E_RNA) where: Base-Base interactions energy: -610.768 where: short stacking energy: -259.641 Base-Backbone interact. energy: -0.736 local terms energy: -262.083289 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -74.781 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: 404 Temperature: 1.100000 Total energy: -735.952334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.952334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.952334 (E_RNA) where: Base-Base interactions energy: -506.922 where: short stacking energy: -204.259 Base-Backbone interact. energy: -0.236 local terms energy: -228.793629 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -51.842 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -727.678594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.678594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.678594 (E_RNA) where: Base-Base interactions energy: -493.640 where: short stacking energy: -209.562 Base-Backbone interact. energy: -0.463 local terms energy: -233.575337 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -721.311318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.311318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.311318 (E_RNA) where: Base-Base interactions energy: -486.267 where: short stacking energy: -206.617 Base-Backbone interact. energy: -1.446 local terms energy: -233.598587 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -56.637 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: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -680.373488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.373488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.373488 (E_RNA) where: Base-Base interactions energy: -471.004 where: short stacking energy: -180.367 Base-Backbone interact. energy: -1.776 local terms energy: -207.593259 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -44.713 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -623.929848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.929848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.929848 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -178.187 Base-Backbone interact. energy: -1.099 local terms energy: -195.904294 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -46.153 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -219.760345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.760345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.760345 (E_RNA) where: Base-Base interactions energy: -83.345 where: short stacking energy: -52.900 Base-Backbone interact. energy: -1.751 local terms energy: -134.664479 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -905.373185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.373185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.373185 (E_RNA) where: Base-Base interactions energy: -628.427 where: short stacking energy: -265.802 Base-Backbone interact. energy: -0.048 local terms energy: -276.898054 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -85.266 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -872.309010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.309010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.309010 (E_RNA) where: Base-Base interactions energy: -615.854 where: short stacking energy: -264.264 Base-Backbone interact. energy: -0.108 local terms energy: -256.346898 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -854.622350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.622350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.622350 (E_RNA) where: Base-Base interactions energy: -600.342 where: short stacking energy: -248.674 Base-Backbone interact. energy: -0.172 local terms energy: -254.108649 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -852.901122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.901122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.901122 (E_RNA) where: Base-Base interactions energy: -598.821 where: short stacking energy: -251.493 Base-Backbone interact. energy: -0.237 local terms energy: -253.842578 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -80.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -763.726278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.726278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.726278 (E_RNA) where: Base-Base interactions energy: -528.828 where: short stacking energy: -229.196 Base-Backbone interact. energy: 0.137 local terms energy: -235.034945 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -738.667594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.667594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.667594 (E_RNA) where: Base-Base interactions energy: -511.036 where: short stacking energy: -206.968 Base-Backbone interact. energy: -0.566 local terms energy: -227.065277 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -59.731 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -697.987003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.987003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.987003 (E_RNA) where: Base-Base interactions energy: -491.113 where: short stacking energy: -200.812 Base-Backbone interact. energy: -0.312 local terms energy: -206.562303 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -54.658 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -651.518383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.518383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.518383 (E_RNA) where: Base-Base interactions energy: -437.545 where: short stacking energy: -179.091 Base-Backbone interact. energy: -0.167 local terms energy: -213.806280 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -45.566 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: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -690.398013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.398013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.398013 (E_RNA) where: Base-Base interactions energy: -475.320 where: short stacking energy: -196.475 Base-Backbone interact. energy: -0.578 local terms energy: -214.500608 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -219.102678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.102678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.102678 (E_RNA) where: Base-Base interactions energy: -77.269 where: short stacking energy: -68.053 Base-Backbone interact. energy: 0.557 local terms energy: -142.390881 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: 9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -916.398048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.398048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.398048 (E_RNA) where: Base-Base interactions energy: -632.326 where: short stacking energy: -277.229 Base-Backbone interact. energy: -0.096 local terms energy: -283.976750 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -84.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -880.190659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.190659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.190659 (E_RNA) where: Base-Base interactions energy: -625.431 where: short stacking energy: -261.285 Base-Backbone interact. energy: 0.150 local terms energy: -254.909993 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -83.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -869.894842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.894842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.894842 (E_RNA) where: Base-Base interactions energy: -612.185 where: short stacking energy: -261.994 Base-Backbone interact. energy: -0.457 local terms energy: -257.252542 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -76.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -845.116300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.116300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.116300 (E_RNA) where: Base-Base interactions energy: -604.665 where: short stacking energy: -242.588 Base-Backbone interact. energy: -0.497 local terms energy: -239.954605 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -71.011 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -757.552294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.552294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.552294 (E_RNA) where: Base-Base interactions energy: -525.601 where: short stacking energy: -232.261 Base-Backbone interact. energy: 1.032 local terms energy: -232.983547 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -64.398 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: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -744.464289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.464289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.464289 (E_RNA) where: Base-Base interactions energy: -522.940 where: short stacking energy: -217.130 Base-Backbone interact. energy: -0.787 local terms energy: -220.737234 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -711.368580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.368580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.368580 (E_RNA) where: Base-Base interactions energy: -496.967 where: short stacking energy: -209.647 Base-Backbone interact. energy: -0.412 local terms energy: -213.990003 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -58.148 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -658.610347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.610347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.610347 (E_RNA) where: Base-Base interactions energy: -465.236 where: short stacking energy: -207.290 Base-Backbone interact. energy: -0.452 local terms energy: -192.922535 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -56.336 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: 406 Temperature: 1.300000 Total energy: -665.170010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.170010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.170010 (E_RNA) where: Base-Base interactions energy: -468.569 where: short stacking energy: -182.361 Base-Backbone interact. energy: -0.081 local terms energy: -196.520146 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -199.591012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.591012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.591012 (E_RNA) where: Base-Base interactions energy: -71.684 where: short stacking energy: -44.316 Base-Backbone interact. energy: -0.799 local terms energy: -127.107918 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: 5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -928.374508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.374508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.374508 (E_RNA) where: Base-Base interactions energy: -643.639 where: short stacking energy: -276.166 Base-Backbone interact. energy: -0.298 local terms energy: -284.437247 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -85.341 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: 407 Temperature: 0.950000 Total energy: -886.861370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.861370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.861370 (E_RNA) where: Base-Base interactions energy: -615.568 where: short stacking energy: -260.865 Base-Backbone interact. energy: -0.144 local terms energy: -271.149251 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -76.445 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -845.060168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.060168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.060168 (E_RNA) where: Base-Base interactions energy: -596.669 where: short stacking energy: -246.935 Base-Backbone interact. energy: -0.022 local terms energy: -248.369726 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -74.838 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: 407 Temperature: 1.050000 Total energy: -866.254593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.254593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.254593 (E_RNA) where: Base-Base interactions energy: -609.572 where: short stacking energy: -254.432 Base-Backbone interact. energy: 1.750 local terms energy: -258.432400 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -78.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -760.874475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.874475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.874475 (E_RNA) where: Base-Base interactions energy: -514.883 where: short stacking energy: -221.767 Base-Backbone interact. energy: -0.243 local terms energy: -245.748640 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -63.953 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: 407 Temperature: 1.150000 Total energy: -728.076639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.076639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.076639 (E_RNA) where: Base-Base interactions energy: -499.883 where: short stacking energy: -215.317 Base-Backbone interact. energy: -0.253 local terms energy: -227.940645 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -58.630 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -718.648674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.648674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.648674 (E_RNA) where: Base-Base interactions energy: -485.469 where: short stacking energy: -199.788 Base-Backbone interact. energy: -0.729 local terms energy: -232.451128 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -672.187273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.187273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.187273 (E_RNA) where: Base-Base interactions energy: -473.136 where: short stacking energy: -191.976 Base-Backbone interact. energy: -0.841 local terms energy: -198.210112 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -685.223078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.223078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.223078 (E_RNA) where: Base-Base interactions energy: -469.828 where: short stacking energy: -190.713 Base-Backbone interact. energy: 0.138 local terms energy: -215.532682 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -59.362 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -192.237530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.237530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.237530 (E_RNA) where: Base-Base interactions energy: -69.955 where: short stacking energy: -43.633 Base-Backbone interact. energy: -0.225 local terms energy: -122.057278 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -18.535 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -924.275431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.275431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.275431 (E_RNA) where: Base-Base interactions energy: -633.266 where: short stacking energy: -275.547 Base-Backbone interact. energy: -0.205 local terms energy: -290.804789 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -88.825 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -892.909462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.909462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.909462 (E_RNA) where: Base-Base interactions energy: -621.378 where: short stacking energy: -265.590 Base-Backbone interact. energy: -0.047 local terms energy: -271.483853 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -84.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -876.023994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.023994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.023994 (E_RNA) where: Base-Base interactions energy: -629.870 where: short stacking energy: -262.893 Base-Backbone interact. energy: -0.344 local terms energy: -245.810744 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -72.928 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: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -840.660195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.660195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.660195 (E_RNA) where: Base-Base interactions energy: -590.027 where: short stacking energy: -245.267 Base-Backbone interact. energy: 0.385 local terms energy: -251.017515 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -71.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -741.609175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.609175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.609175 (E_RNA) where: Base-Base interactions energy: -518.080 where: short stacking energy: -220.007 Base-Backbone interact. energy: -0.342 local terms energy: -223.187628 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -56.408 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -720.247630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.247630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.247630 (E_RNA) where: Base-Base interactions energy: -505.200 where: short stacking energy: -211.414 Base-Backbone interact. energy: -0.352 local terms energy: -214.695512 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -58.933 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -721.594990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.594990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.594990 (E_RNA) where: Base-Base interactions energy: -502.038 where: short stacking energy: -206.821 Base-Backbone interact. energy: -0.231 local terms energy: -219.326236 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -692.470972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.470972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.470972 (E_RNA) where: Base-Base interactions energy: -484.400 where: short stacking energy: -199.129 Base-Backbone interact. energy: -1.018 local terms energy: -207.052992 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -52.996 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -626.316544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.316544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.316544 (E_RNA) where: Base-Base interactions energy: -447.320 where: short stacking energy: -186.662 Base-Backbone interact. energy: 2.802 local terms energy: -181.798347 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -211.961633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.961633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.961633 (E_RNA) where: Base-Base interactions energy: -83.238 where: short stacking energy: -51.387 Base-Backbone interact. energy: -0.442 local terms energy: -128.281577 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: 6.444 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: 409 Temperature: 0.900000 Total energy: -907.327801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.327801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.327801 (E_RNA) where: Base-Base interactions energy: -628.578 where: short stacking energy: -272.821 Base-Backbone interact. energy: -0.225 local terms energy: -278.525166 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -84.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -872.682153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.682153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.682153 (E_RNA) where: Base-Base interactions energy: -611.098 where: short stacking energy: -242.829 Base-Backbone interact. energy: 0.188 local terms energy: -261.772555 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -75.417 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: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -870.789113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.789113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.789113 (E_RNA) where: Base-Base interactions energy: -614.602 where: short stacking energy: -261.484 Base-Backbone interact. energy: -0.094 local terms energy: -256.093101 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -76.450 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -844.121388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.121388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.121388 (E_RNA) where: Base-Base interactions energy: -588.346 where: short stacking energy: -246.275 Base-Backbone interact. energy: -0.110 local terms energy: -255.665862 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -73.499 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -733.061050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.061050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.061050 (E_RNA) where: Base-Base interactions energy: -498.320 where: short stacking energy: -198.287 Base-Backbone interact. energy: -0.152 local terms energy: -234.588967 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -53.369 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: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -738.112306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.112306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.112306 (E_RNA) where: Base-Base interactions energy: -511.050 where: short stacking energy: -212.559 Base-Backbone interact. energy: -0.317 local terms energy: -226.744898 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -705.922714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.922714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.922714 (E_RNA) where: Base-Base interactions energy: -482.235 where: short stacking energy: -203.609 Base-Backbone interact. energy: -0.580 local terms energy: -223.107414 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -55.049 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -701.888605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.888605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.888605 (E_RNA) where: Base-Base interactions energy: -483.542 where: short stacking energy: -204.038 Base-Backbone interact. energy: 0.143 local terms energy: -218.489431 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -60.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -630.136030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.136030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.136030 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -185.822 Base-Backbone interact. energy: 0.319 local terms energy: -206.496939 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.973 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -205.322410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.322410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.322410 (E_RNA) where: Base-Base interactions energy: -73.437 where: short stacking energy: -50.552 Base-Backbone interact. energy: -0.484 local terms energy: -131.402259 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: 7.268 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -899.515792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.515792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.515792 (E_RNA) where: Base-Base interactions energy: -612.908 where: short stacking energy: -255.658 Base-Backbone interact. energy: -0.011 local terms energy: -286.596723 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -56.970 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -85.349 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: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -887.774967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.774967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.774967 (E_RNA) where: Base-Base interactions energy: -618.357 where: short stacking energy: -261.403 Base-Backbone interact. energy: -0.441 local terms energy: -268.976992 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -77.389 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -847.075901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.075901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.075901 (E_RNA) where: Base-Base interactions energy: -603.688 where: short stacking energy: -254.840 Base-Backbone interact. energy: -0.381 local terms energy: -243.007089 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -67.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -862.521099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.521099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.521099 (E_RNA) where: Base-Base interactions energy: -604.074 where: short stacking energy: -265.218 Base-Backbone interact. energy: 0.822 local terms energy: -259.269194 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -79.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -759.220549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.220549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.220549 (E_RNA) where: Base-Base interactions energy: -500.404 where: short stacking energy: -215.850 Base-Backbone interact. energy: 0.035 local terms energy: -258.851023 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -63.916 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -758.737255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.737255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.737255 (E_RNA) where: Base-Base interactions energy: -520.662 where: short stacking energy: -219.848 Base-Backbone interact. energy: -0.417 local terms energy: -237.658288 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -711.419349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.419349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.419349 (E_RNA) where: Base-Base interactions energy: -497.208 where: short stacking energy: -212.917 Base-Backbone interact. energy: -0.104 local terms energy: -214.108071 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -681.934201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.934201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.934201 (E_RNA) where: Base-Base interactions energy: -473.957 where: short stacking energy: -198.518 Base-Backbone interact. energy: -0.389 local terms energy: -207.588128 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -680.178364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.178364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.178364 (E_RNA) where: Base-Base interactions energy: -463.578 where: short stacking energy: -201.478 Base-Backbone interact. energy: -0.167 local terms energy: -216.432914 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -203.302899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.302899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.302899 (E_RNA) where: Base-Base interactions energy: -50.920 where: short stacking energy: -52.127 Base-Backbone interact. energy: 1.235 local terms energy: -153.618062 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: 0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -915.610127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.610127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.610127 (E_RNA) where: Base-Base interactions energy: -639.082 where: short stacking energy: -274.116 Base-Backbone interact. energy: -0.559 local terms energy: -275.969649 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -79.521 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -891.010938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.010938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.010938 (E_RNA) where: Base-Base interactions energy: -624.091 where: short stacking energy: -259.465 Base-Backbone interact. energy: -0.226 local terms energy: -266.694823 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -75.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -842.240292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.240292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.240292 (E_RNA) where: Base-Base interactions energy: -590.101 where: short stacking energy: -239.548 Base-Backbone interact. energy: -0.612 local terms energy: -251.526456 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -78.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -855.254044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.254044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.254044 (E_RNA) where: Base-Base interactions energy: -606.026 where: short stacking energy: -250.601 Base-Backbone interact. energy: 1.822 local terms energy: -251.049919 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -750.220180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.220180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.220180 (E_RNA) where: Base-Base interactions energy: -526.906 where: short stacking energy: -232.826 Base-Backbone interact. energy: -1.288 local terms energy: -222.026806 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -717.790727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.790727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.790727 (E_RNA) where: Base-Base interactions energy: -502.330 where: short stacking energy: -219.402 Base-Backbone interact. energy: 1.363 local terms energy: -216.822988 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -729.214211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.214211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.214211 (E_RNA) where: Base-Base interactions energy: -508.271 where: short stacking energy: -211.800 Base-Backbone interact. energy: -0.084 local terms energy: -220.859221 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -52.022 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: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -682.897594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.897594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.897594 (E_RNA) where: Base-Base interactions energy: -475.347 where: short stacking energy: -187.511 Base-Backbone interact. energy: -0.238 local terms energy: -207.312588 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -54.154 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -668.208003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.208003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.208003 (E_RNA) where: Base-Base interactions energy: -464.086 where: short stacking energy: -185.009 Base-Backbone interact. energy: -0.698 local terms energy: -203.424413 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -219.635641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.635641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.635641 (E_RNA) where: Base-Base interactions energy: -84.390 where: short stacking energy: -57.038 Base-Backbone interact. energy: -0.567 local terms energy: -134.677977 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -916.651578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.651578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.651578 (E_RNA) where: Base-Base interactions energy: -647.276 where: short stacking energy: -275.258 Base-Backbone interact. energy: -0.306 local terms energy: -269.069532 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -81.174 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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -897.971158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.971158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.971158 (E_RNA) where: Base-Base interactions energy: -624.695 where: short stacking energy: -265.921 Base-Backbone interact. energy: -0.321 local terms energy: -272.954562 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -78.728 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: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -833.385610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.385610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.385610 (E_RNA) where: Base-Base interactions energy: -594.514 where: short stacking energy: -251.000 Base-Backbone interact. energy: -1.370 local terms energy: -237.501953 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -859.709533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.709533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.709533 (E_RNA) where: Base-Base interactions energy: -612.258 where: short stacking energy: -251.291 Base-Backbone interact. energy: 0.203 local terms energy: -247.654301 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -80.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -736.788066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.788066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.788066 (E_RNA) where: Base-Base interactions energy: -523.658 where: short stacking energy: -224.758 Base-Backbone interact. energy: -0.024 local terms energy: -213.105880 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -742.849185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.849185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.849185 (E_RNA) where: Base-Base interactions energy: -510.437 where: short stacking energy: -217.309 Base-Backbone interact. energy: 1.298 local terms energy: -233.710376 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -723.053014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.053014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.053014 (E_RNA) where: Base-Base interactions energy: -510.470 where: short stacking energy: -207.997 Base-Backbone interact. energy: -0.223 local terms energy: -212.359761 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -57.636 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -686.108489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.108489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.108489 (E_RNA) where: Base-Base interactions energy: -481.248 where: short stacking energy: -191.765 Base-Backbone interact. energy: -0.162 local terms energy: -204.698391 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -53.821 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -686.097944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.097944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.097944 (E_RNA) where: Base-Base interactions energy: -468.970 where: short stacking energy: -184.603 Base-Backbone interact. energy: -0.302 local terms energy: -216.825682 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -229.318773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.318773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.318773 (E_RNA) where: Base-Base interactions energy: -103.744 where: short stacking energy: -63.859 Base-Backbone interact. energy: 0.344 local terms energy: -125.918838 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: 8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -905.812323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.812323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.812323 (E_RNA) where: Base-Base interactions energy: -633.802 where: short stacking energy: -267.904 Base-Backbone interact. energy: -0.867 local terms energy: -271.142707 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -85.563 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: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -898.318551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.318551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.318551 (E_RNA) where: Base-Base interactions energy: -631.232 where: short stacking energy: -261.458 Base-Backbone interact. energy: -1.749 local terms energy: -265.337913 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -82.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -874.609518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.609518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.609518 (E_RNA) where: Base-Base interactions energy: -610.211 where: short stacking energy: -252.696 Base-Backbone interact. energy: -0.478 local terms energy: -263.920524 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -81.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -862.174293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.174293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.174293 (E_RNA) where: Base-Base interactions energy: -598.126 where: short stacking energy: -256.109 Base-Backbone interact. energy: -0.010 local terms energy: -264.038747 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -82.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -753.618613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.618613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.618613 (E_RNA) where: Base-Base interactions energy: -517.296 where: short stacking energy: -220.733 Base-Backbone interact. energy: -1.178 local terms energy: -235.144249 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -66.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -747.451070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.451070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.451070 (E_RNA) where: Base-Base interactions energy: -516.094 where: short stacking energy: -218.493 Base-Backbone interact. energy: -0.207 local terms energy: -231.149433 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -63.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -717.880301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.880301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.880301 (E_RNA) where: Base-Base interactions energy: -501.258 where: short stacking energy: -206.442 Base-Backbone interact. energy: 1.481 local terms energy: -218.103372 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -58.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -703.900649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.900649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.900649 (E_RNA) where: Base-Base interactions energy: -480.898 where: short stacking energy: -210.896 Base-Backbone interact. energy: -0.044 local terms energy: -222.957929 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -663.135845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.135845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.135845 (E_RNA) where: Base-Base interactions energy: -451.138 where: short stacking energy: -181.054 Base-Backbone interact. energy: -0.227 local terms energy: -211.771055 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -51.734 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -198.658493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.658493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.658493 (E_RNA) where: Base-Base interactions energy: -48.687 where: short stacking energy: -46.751 Base-Backbone interact. energy: 0.327 local terms energy: -150.298843 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: 6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -906.658708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.658708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.658708 (E_RNA) where: Base-Base interactions energy: -627.537 where: short stacking energy: -263.393 Base-Backbone interact. energy: 0.322 local terms energy: -279.443903 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -84.169 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: 414 Temperature: 0.950000 Total energy: -884.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.859297 (E_RNA) where: Base-Base interactions energy: -633.736 where: short stacking energy: -260.816 Base-Backbone interact. energy: -0.144 local terms energy: -250.980019 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -867.525321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.525321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.525321 (E_RNA) where: Base-Base interactions energy: -612.799 where: short stacking energy: -256.360 Base-Backbone interact. energy: -0.046 local terms energy: -254.680206 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -76.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -863.147107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.147107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.147107 (E_RNA) where: Base-Base interactions energy: -598.967 where: short stacking energy: -255.109 Base-Backbone interact. energy: -0.234 local terms energy: -263.946493 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -74.166 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -766.150445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.150445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.150445 (E_RNA) where: Base-Base interactions energy: -533.991 where: short stacking energy: -229.307 Base-Backbone interact. energy: -0.055 local terms energy: -232.104295 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -754.122187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.122187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.122187 (E_RNA) where: Base-Base interactions energy: -518.730 where: short stacking energy: -216.599 Base-Backbone interact. energy: -0.074 local terms energy: -235.318128 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -59.159 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: 414 Temperature: 1.200000 Total energy: -700.879509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.879509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.879509 (E_RNA) where: Base-Base interactions energy: -488.845 where: short stacking energy: -207.900 Base-Backbone interact. energy: -0.714 local terms energy: -211.320735 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -54.304 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: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -706.545938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.545938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.545938 (E_RNA) where: Base-Base interactions energy: -478.510 where: short stacking energy: -203.165 Base-Backbone interact. energy: -0.667 local terms energy: -227.368679 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -682.652868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.652868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.652868 (E_RNA) where: Base-Base interactions energy: -467.021 where: short stacking energy: -189.637 Base-Backbone interact. energy: -1.006 local terms energy: -214.626440 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -53.741 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: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -209.463366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.463366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.463366 (E_RNA) where: Base-Base interactions energy: -72.724 where: short stacking energy: -50.770 Base-Backbone interact. energy: -1.100 local terms energy: -135.639524 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: 3.106 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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -919.138340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.138340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.138340 (E_RNA) where: Base-Base interactions energy: -635.058 where: short stacking energy: -276.156 Base-Backbone interact. energy: -0.082 local terms energy: -283.998705 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -905.348033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.348033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.348033 (E_RNA) where: Base-Base interactions energy: -640.157 where: short stacking energy: -266.864 Base-Backbone interact. energy: -0.962 local terms energy: -264.229429 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -79.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -878.253572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.253572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.253572 (E_RNA) where: Base-Base interactions energy: -616.064 where: short stacking energy: -260.688 Base-Backbone interact. energy: -0.002 local terms energy: -262.187085 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -81.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -847.320025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.320025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.320025 (E_RNA) where: Base-Base interactions energy: -600.917 where: short stacking energy: -247.386 Base-Backbone interact. energy: -0.389 local terms energy: -246.014342 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -71.894 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -742.564567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.564567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.564567 (E_RNA) where: Base-Base interactions energy: -519.211 where: short stacking energy: -218.729 Base-Backbone interact. energy: -0.513 local terms energy: -222.840464 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -771.848651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.848651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.848651 (E_RNA) where: Base-Base interactions energy: -539.516 where: short stacking energy: -234.259 Base-Backbone interact. energy: -0.318 local terms energy: -232.013823 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -75.438 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -717.820392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.820392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.820392 (E_RNA) where: Base-Base interactions energy: -486.826 where: short stacking energy: -210.085 Base-Backbone interact. energy: -0.613 local terms energy: -230.381866 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -58.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -704.284384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.284384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.284384 (E_RNA) where: Base-Base interactions energy: -494.139 where: short stacking energy: -216.378 Base-Backbone interact. energy: -0.440 local terms energy: -209.705850 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -63.760 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: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -673.165631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.165631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.165631 (E_RNA) where: Base-Base interactions energy: -452.941 where: short stacking energy: -181.094 Base-Backbone interact. energy: -0.511 local terms energy: -219.713687 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -202.613828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.613828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.613828 (E_RNA) where: Base-Base interactions energy: -54.074 where: short stacking energy: -56.674 Base-Backbone interact. energy: -0.627 local terms energy: -147.912845 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -933.409879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.409879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.409879 (E_RNA) where: Base-Base interactions energy: -651.391 where: short stacking energy: -291.860 Base-Backbone interact. energy: -0.214 local terms energy: -281.805619 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -83.907 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -894.570515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.570515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.570515 (E_RNA) where: Base-Base interactions energy: -618.869 where: short stacking energy: -262.682 Base-Backbone interact. energy: -0.415 local terms energy: -275.286316 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -84.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -875.307805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.307805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.307805 (E_RNA) where: Base-Base interactions energy: -600.329 where: short stacking energy: -256.681 Base-Backbone interact. energy: -0.431 local terms energy: -274.547755 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -80.540 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -871.043279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.043279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.043279 (E_RNA) where: Base-Base interactions energy: -613.514 where: short stacking energy: -263.948 Base-Backbone interact. energy: -0.299 local terms energy: -257.230372 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -82.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -747.018648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.018648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.018648 (E_RNA) where: Base-Base interactions energy: -527.488 where: short stacking energy: -210.913 Base-Backbone interact. energy: -0.051 local terms energy: -219.479631 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -55.889 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: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -735.450624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.450624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.450624 (E_RNA) where: Base-Base interactions energy: -511.086 where: short stacking energy: -204.244 Base-Backbone interact. energy: 0.281 local terms energy: -224.645545 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -707.640466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.640466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.640466 (E_RNA) where: Base-Base interactions energy: -492.860 where: short stacking energy: -212.953 Base-Backbone interact. energy: 2.750 local terms energy: -217.530657 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -704.520854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.520854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.520854 (E_RNA) where: Base-Base interactions energy: -492.975 where: short stacking energy: -203.768 Base-Backbone interact. energy: -0.612 local terms energy: -210.934089 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -654.834899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.834899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.834899 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -187.353 Base-Backbone interact. energy: -1.229 local terms energy: -208.974092 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -221.236495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.236495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.236495 (E_RNA) where: Base-Base interactions energy: -91.487 where: short stacking energy: -73.254 Base-Backbone interact. energy: 1.897 local terms energy: -131.646472 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -916.651772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.651772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.651772 (E_RNA) where: Base-Base interactions energy: -642.429 where: short stacking energy: -279.910 Base-Backbone interact. energy: -0.092 local terms energy: -274.130970 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -85.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -888.610968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.610968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.610968 (E_RNA) where: Base-Base interactions energy: -620.589 where: short stacking energy: -271.228 Base-Backbone interact. energy: -0.174 local terms energy: -267.848385 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -80.476 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -873.935585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.935585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.935585 (E_RNA) where: Base-Base interactions energy: -609.279 where: short stacking energy: -260.580 Base-Backbone interact. energy: -0.116 local terms energy: -264.539878 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -77.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -864.279677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.279677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.279677 (E_RNA) where: Base-Base interactions energy: -601.829 where: short stacking energy: -259.510 Base-Backbone interact. energy: -0.409 local terms energy: -262.041489 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -759.365596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.365596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.365596 (E_RNA) where: Base-Base interactions energy: -529.005 where: short stacking energy: -213.157 Base-Backbone interact. energy: -0.458 local terms energy: -229.903049 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -57.878 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -737.716418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.716418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.716418 (E_RNA) where: Base-Base interactions energy: -515.028 where: short stacking energy: -217.106 Base-Backbone interact. energy: -1.005 local terms energy: -221.682963 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -716.286093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.286093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.286093 (E_RNA) where: Base-Base interactions energy: -481.904 where: short stacking energy: -205.315 Base-Backbone interact. energy: -1.067 local terms energy: -233.315263 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -695.021096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.021096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.021096 (E_RNA) where: Base-Base interactions energy: -477.436 where: short stacking energy: -191.138 Base-Backbone interact. energy: -0.900 local terms energy: -216.684655 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -48.789 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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -669.726466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.726466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.726466 (E_RNA) where: Base-Base interactions energy: -454.017 where: short stacking energy: -188.374 Base-Backbone interact. energy: -0.166 local terms energy: -215.543450 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -57.745 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: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -191.329768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.329768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.329768 (E_RNA) where: Base-Base interactions energy: -49.812 where: short stacking energy: -43.606 Base-Backbone interact. energy: -0.362 local terms energy: -141.156147 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: 6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -912.774951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.774951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.774951 (E_RNA) where: Base-Base interactions energy: -642.877 where: short stacking energy: -284.152 Base-Backbone interact. energy: -0.063 local terms energy: -269.835072 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -88.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -894.597738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.597738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.597738 (E_RNA) where: Base-Base interactions energy: -622.267 where: short stacking energy: -262.520 Base-Backbone interact. energy: -0.100 local terms energy: -272.230684 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -84.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -865.165105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.165105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.165105 (E_RNA) where: Base-Base interactions energy: -614.233 where: short stacking energy: -260.463 Base-Backbone interact. energy: -0.244 local terms energy: -250.687514 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -80.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -858.452747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.452747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.452747 (E_RNA) where: Base-Base interactions energy: -614.702 where: short stacking energy: -261.012 Base-Backbone interact. energy: -0.505 local terms energy: -243.245504 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -73.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -740.801548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.801548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.801548 (E_RNA) where: Base-Base interactions energy: -517.570 where: short stacking energy: -210.080 Base-Backbone interact. energy: 0.931 local terms energy: -224.162670 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -55.768 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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -728.477673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.477673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.477673 (E_RNA) where: Base-Base interactions energy: -510.590 where: short stacking energy: -214.310 Base-Backbone interact. energy: -0.163 local terms energy: -217.725070 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -59.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -715.498104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.498104 (E_RNA) where: Base-Base interactions energy: -484.325 where: short stacking energy: -197.894 Base-Backbone interact. energy: -0.114 local terms energy: -231.059444 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -66.491 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -690.627353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.627353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.627353 (E_RNA) where: Base-Base interactions energy: -475.640 where: short stacking energy: -194.825 Base-Backbone interact. energy: -0.346 local terms energy: -214.641218 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -57.915 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -643.713046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.713046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.713046 (E_RNA) where: Base-Base interactions energy: -453.254 where: short stacking energy: -182.805 Base-Backbone interact. energy: -0.638 local terms energy: -189.821183 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.751 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: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -200.803539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.803539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.803539 (E_RNA) where: Base-Base interactions energy: -72.526 where: short stacking energy: -47.807 Base-Backbone interact. energy: -0.168 local terms energy: -128.109495 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: 9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -916.984738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.984738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.984738 (E_RNA) where: Base-Base interactions energy: -647.299 where: short stacking energy: -278.005 Base-Backbone interact. energy: -0.983 local terms energy: -268.702583 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -81.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -904.610145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.610145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.610145 (E_RNA) where: Base-Base interactions energy: -629.642 where: short stacking energy: -271.658 Base-Backbone interact. energy: -0.063 local terms energy: -274.905101 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -79.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -858.778039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.778039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.778039 (E_RNA) where: Base-Base interactions energy: -608.443 where: short stacking energy: -266.288 Base-Backbone interact. energy: -0.056 local terms energy: -250.279089 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -78.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -837.579153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.579153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.579153 (E_RNA) where: Base-Base interactions energy: -584.857 where: short stacking energy: -237.417 Base-Backbone interact. energy: -0.156 local terms energy: -252.566348 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -73.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -736.752599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.752599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.752599 (E_RNA) where: Base-Base interactions energy: -525.101 where: short stacking energy: -225.810 Base-Backbone interact. energy: -1.247 local terms energy: -210.404020 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -62.380 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -734.114939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.114939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.114939 (E_RNA) where: Base-Base interactions energy: -490.181 where: short stacking energy: -206.408 Base-Backbone interact. energy: -0.252 local terms energy: -243.682195 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -61.464 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: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -732.115160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.115160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.115160 (E_RNA) where: Base-Base interactions energy: -509.648 where: short stacking energy: -217.724 Base-Backbone interact. energy: -0.342 local terms energy: -222.124827 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -54.492 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -700.760147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.760147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.760147 (E_RNA) where: Base-Base interactions energy: -495.903 where: short stacking energy: -201.774 Base-Backbone interact. energy: 0.550 local terms energy: -205.407639 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -668.637636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.637636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.637636 (E_RNA) where: Base-Base interactions energy: -457.665 where: short stacking energy: -177.732 Base-Backbone interact. energy: -1.576 local terms energy: -209.397187 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -203.374886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.374886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.374886 (E_RNA) where: Base-Base interactions energy: -80.092 where: short stacking energy: -73.506 Base-Backbone interact. energy: 4.286 local terms energy: -127.569569 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -914.250706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.250706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.250706 (E_RNA) where: Base-Base interactions energy: -638.115 where: short stacking energy: -274.520 Base-Backbone interact. energy: 2.123 local terms energy: -278.258454 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -84.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -890.001795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.001795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.001795 (E_RNA) where: Base-Base interactions energy: -625.819 where: short stacking energy: -271.828 Base-Backbone interact. energy: 0.283 local terms energy: -264.465609 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -78.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -868.217775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.217775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.217775 (E_RNA) where: Base-Base interactions energy: -618.134 where: short stacking energy: -259.780 Base-Backbone interact. energy: 0.857 local terms energy: -250.940849 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -74.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -859.653875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.653875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.653875 (E_RNA) where: Base-Base interactions energy: -607.349 where: short stacking energy: -250.646 Base-Backbone interact. energy: -0.862 local terms energy: -251.443438 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -72.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -767.274907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.274907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.274907 (E_RNA) where: Base-Base interactions energy: -523.758 where: short stacking energy: -225.929 Base-Backbone interact. energy: -1.633 local terms energy: -241.884286 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -66.148 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -735.367544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.367544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.367544 (E_RNA) where: Base-Base interactions energy: -492.194 where: short stacking energy: -208.569 Base-Backbone interact. energy: 0.033 local terms energy: -243.207196 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -61.185 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -730.464616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.464616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.464616 (E_RNA) where: Base-Base interactions energy: -507.072 where: short stacking energy: -216.403 Base-Backbone interact. energy: -0.179 local terms energy: -223.213166 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -62.670 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -698.244844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.244844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.244844 (E_RNA) where: Base-Base interactions energy: -483.927 where: short stacking energy: -204.231 Base-Backbone interact. energy: -0.639 local terms energy: -213.678215 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -671.624391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.624391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.624391 (E_RNA) where: Base-Base interactions energy: -472.173 where: short stacking energy: -194.450 Base-Backbone interact. energy: 1.008 local terms energy: -200.460051 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -47.721 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -193.253895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.253895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.253895 (E_RNA) where: Base-Base interactions energy: -68.810 where: short stacking energy: -54.830 Base-Backbone interact. energy: -0.088 local terms energy: -124.356077 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: 2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -911.018126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.018126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.018126 (E_RNA) where: Base-Base interactions energy: -645.375 where: short stacking energy: -275.920 Base-Backbone interact. energy: -0.157 local terms energy: -265.486103 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -81.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -911.212843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.212843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.212843 (E_RNA) where: Base-Base interactions energy: -632.544 where: short stacking energy: -265.684 Base-Backbone interact. energy: 1.873 local terms energy: -280.542145 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -86.286 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -864.298972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.298972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.298972 (E_RNA) where: Base-Base interactions energy: -594.167 where: short stacking energy: -250.293 Base-Backbone interact. energy: -0.627 local terms energy: -269.505268 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -77.061 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: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -851.049576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.049576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.049576 (E_RNA) where: Base-Base interactions energy: -599.704 where: short stacking energy: -251.428 Base-Backbone interact. energy: 0.349 local terms energy: -251.694559 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -764.047890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.047890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.047890 (E_RNA) where: Base-Base interactions energy: -529.912 where: short stacking energy: -218.983 Base-Backbone interact. energy: -0.443 local terms energy: -233.692498 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -64.622 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: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -721.124755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.124755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.124755 (E_RNA) where: Base-Base interactions energy: -509.245 where: short stacking energy: -209.817 Base-Backbone interact. energy: 1.739 local terms energy: -213.619285 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -60.159 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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -714.882326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.882326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.882326 (E_RNA) where: Base-Base interactions energy: -499.168 where: short stacking energy: -219.060 Base-Backbone interact. energy: -0.143 local terms energy: -215.571774 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -680.904725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.904725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.904725 (E_RNA) where: Base-Base interactions energy: -476.774 where: short stacking energy: -197.221 Base-Backbone interact. energy: -0.692 local terms energy: -203.438803 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -659.279694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.279694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.279694 (E_RNA) where: Base-Base interactions energy: -458.587 where: short stacking energy: -192.792 Base-Backbone interact. energy: -1.127 local terms energy: -199.566286 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -204.629705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.629705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.629705 (E_RNA) where: Base-Base interactions energy: -82.627 where: short stacking energy: -64.153 Base-Backbone interact. energy: 2.445 local terms energy: -124.447391 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: 4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -924.346583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.346583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.346583 (E_RNA) where: Base-Base interactions energy: -642.726 where: short stacking energy: -277.624 Base-Backbone interact. energy: -0.015 local terms energy: -281.604885 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -87.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -912.195007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.195007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.195007 (E_RNA) where: Base-Base interactions energy: -639.962 where: short stacking energy: -288.350 Base-Backbone interact. energy: -0.233 local terms energy: -272.000488 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -84.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -860.523444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.523444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.523444 (E_RNA) where: Base-Base interactions energy: -608.145 where: short stacking energy: -263.816 Base-Backbone interact. energy: -0.586 local terms energy: -251.792735 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -76.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -857.403663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.403663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.403663 (E_RNA) where: Base-Base interactions energy: -596.915 where: short stacking energy: -253.319 Base-Backbone interact. energy: -0.086 local terms energy: -260.402802 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -76.206 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: 422 Temperature: 1.100000 Total energy: -773.190246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.190246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.190246 (E_RNA) where: Base-Base interactions energy: -544.522 where: short stacking energy: -256.901 Base-Backbone interact. energy: -1.493 local terms energy: -227.175210 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -70.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -734.556026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.556026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.556026 (E_RNA) where: Base-Base interactions energy: -512.735 where: short stacking energy: -221.528 Base-Backbone interact. energy: 0.042 local terms energy: -221.863189 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -61.466 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -709.689714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.689714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.689714 (E_RNA) where: Base-Base interactions energy: -487.131 where: short stacking energy: -207.144 Base-Backbone interact. energy: -0.408 local terms energy: -222.150753 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -684.883182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.883182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.883182 (E_RNA) where: Base-Base interactions energy: -468.739 where: short stacking energy: -183.390 Base-Backbone interact. energy: -0.536 local terms energy: -215.608523 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -53.124 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: 422 Temperature: 1.300000 Total energy: -673.791010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.791010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.791010 (E_RNA) where: Base-Base interactions energy: -466.406 where: short stacking energy: -200.174 Base-Backbone interact. energy: 2.411 local terms energy: -209.795858 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -198.591856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.591856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.591856 (E_RNA) where: Base-Base interactions energy: -50.347 where: short stacking energy: -47.510 Base-Backbone interact. energy: 1.253 local terms energy: -149.498770 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: 0.687 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: 423 Temperature: 0.900000 Total energy: -926.201773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.201773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.201773 (E_RNA) where: Base-Base interactions energy: -647.454 where: short stacking energy: -281.609 Base-Backbone interact. energy: 0.657 local terms energy: -279.404795 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -85.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -887.132541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.132541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.132541 (E_RNA) where: Base-Base interactions energy: -618.929 where: short stacking energy: -278.264 Base-Backbone interact. energy: -0.617 local terms energy: -267.585783 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -83.174 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -884.763431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.763431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.763431 (E_RNA) where: Base-Base interactions energy: -618.188 where: short stacking energy: -264.952 Base-Backbone interact. energy: -0.046 local terms energy: -266.528886 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -80.778 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -840.255148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.255148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.255148 (E_RNA) where: Base-Base interactions energy: -587.021 where: short stacking energy: -236.399 Base-Backbone interact. energy: -1.280 local terms energy: -251.954103 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -753.462524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.462524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.462524 (E_RNA) where: Base-Base interactions energy: -523.210 where: short stacking energy: -217.031 Base-Backbone interact. energy: -0.343 local terms energy: -229.909573 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -54.592 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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -741.365236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.365236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.365236 (E_RNA) where: Base-Base interactions energy: -514.281 where: short stacking energy: -213.354 Base-Backbone interact. energy: -0.163 local terms energy: -226.921321 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -67.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -695.137501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.137501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.137501 (E_RNA) where: Base-Base interactions energy: -491.433 where: short stacking energy: -196.843 Base-Backbone interact. energy: -0.882 local terms energy: -202.822534 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -50.458 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -684.703766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.703766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.703766 (E_RNA) where: Base-Base interactions energy: -478.776 where: short stacking energy: -193.533 Base-Backbone interact. energy: 0.993 local terms energy: -206.920693 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -673.010493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.010493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.010493 (E_RNA) where: Base-Base interactions energy: -452.973 where: short stacking energy: -193.128 Base-Backbone interact. energy: -0.126 local terms energy: -219.911350 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -50.545 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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -223.676371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.676371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.676371 (E_RNA) where: Base-Base interactions energy: -87.667 where: short stacking energy: -78.357 Base-Backbone interact. energy: -0.200 local terms energy: -135.809848 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -926.316030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.316030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.316030 (E_RNA) where: Base-Base interactions energy: -655.281 where: short stacking energy: -277.966 Base-Backbone interact. energy: -0.219 local terms energy: -270.815295 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -83.474 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -872.317366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.317366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.317366 (E_RNA) where: Base-Base interactions energy: -606.033 where: short stacking energy: -268.901 Base-Backbone interact. energy: -0.780 local terms energy: -265.503465 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -79.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -886.592988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.592988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.592988 (E_RNA) where: Base-Base interactions energy: -614.729 where: short stacking energy: -266.694 Base-Backbone interact. energy: -0.703 local terms energy: -271.160321 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -89.419 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: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -836.376655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.376655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.376655 (E_RNA) where: Base-Base interactions energy: -582.387 where: short stacking energy: -232.723 Base-Backbone interact. energy: -0.834 local terms energy: -253.155222 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -74.325 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -745.191024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.191024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.191024 (E_RNA) where: Base-Base interactions energy: -499.769 where: short stacking energy: -207.586 Base-Backbone interact. energy: 0.767 local terms energy: -246.189489 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -63.650 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -734.278264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.278264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.278264 (E_RNA) where: Base-Base interactions energy: -522.229 where: short stacking energy: -204.425 Base-Backbone interact. energy: -1.105 local terms energy: -210.944513 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -712.547632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.547632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.547632 (E_RNA) where: Base-Base interactions energy: -492.676 where: short stacking energy: -203.736 Base-Backbone interact. energy: -0.324 local terms energy: -219.546991 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -696.911043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.911043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.911043 (E_RNA) where: Base-Base interactions energy: -488.887 where: short stacking energy: -197.497 Base-Backbone interact. energy: 3.409 local terms energy: -211.432471 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -678.089427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.089427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.089427 (E_RNA) where: Base-Base interactions energy: -479.543 where: short stacking energy: -193.128 Base-Backbone interact. energy: -0.367 local terms energy: -198.179401 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -45.492 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -226.967786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.967786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.967786 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -59.759 Base-Backbone interact. energy: 0.790 local terms energy: -158.371450 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -909.985212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.985212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.985212 (E_RNA) where: Base-Base interactions energy: -636.381 where: short stacking energy: -268.203 Base-Backbone interact. energy: -0.114 local terms energy: -273.490890 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -84.045 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -905.937254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.937254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.937254 (E_RNA) where: Base-Base interactions energy: -629.553 where: short stacking energy: -275.033 Base-Backbone interact. energy: -0.478 local terms energy: -275.906643 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -85.730 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: 425 Temperature: 1.000000 Total energy: -875.490042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.490042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.490042 (E_RNA) where: Base-Base interactions energy: -615.118 where: short stacking energy: -263.651 Base-Backbone interact. energy: -0.042 local terms energy: -260.330836 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -77.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -847.459461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.459461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.459461 (E_RNA) where: Base-Base interactions energy: -583.046 where: short stacking energy: -241.946 Base-Backbone interact. energy: -0.407 local terms energy: -264.006894 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -75.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -745.169189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.169189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.169189 (E_RNA) where: Base-Base interactions energy: -513.318 where: short stacking energy: -219.087 Base-Backbone interact. energy: -0.335 local terms energy: -231.516987 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -743.834743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.834743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.834743 (E_RNA) where: Base-Base interactions energy: -503.390 where: short stacking energy: -215.354 Base-Backbone interact. energy: -0.378 local terms energy: -240.065922 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -68.819 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -724.821200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.821200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.821200 (E_RNA) where: Base-Base interactions energy: -499.078 where: short stacking energy: -200.948 Base-Backbone interact. energy: -0.059 local terms energy: -225.683989 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -711.751356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.751356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.751356 (E_RNA) where: Base-Base interactions energy: -499.704 where: short stacking energy: -207.841 Base-Backbone interact. energy: 0.057 local terms energy: -212.104202 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -62.654 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -644.205910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.205910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.205910 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -188.112 Base-Backbone interact. energy: -0.362 local terms energy: -201.185983 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -53.436 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: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -197.393014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.393014 (E_RNA) where: Base-Base interactions energy: -87.356 where: short stacking energy: -57.027 Base-Backbone interact. energy: -1.410 local terms energy: -108.627259 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: 11.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -922.143471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.143471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.143471 (E_RNA) where: Base-Base interactions energy: -644.622 where: short stacking energy: -282.788 Base-Backbone interact. energy: -0.006 local terms energy: -277.514918 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -90.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -897.728939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.728939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.728939 (E_RNA) where: Base-Base interactions energy: -620.418 where: short stacking energy: -261.766 Base-Backbone interact. energy: -0.844 local terms energy: -276.466132 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -82.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -857.281609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.281609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.281609 (E_RNA) where: Base-Base interactions energy: -605.394 where: short stacking energy: -243.832 Base-Backbone interact. energy: -0.523 local terms energy: -251.365149 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -78.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -836.976199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.976199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.976199 (E_RNA) where: Base-Base interactions energy: -581.693 where: short stacking energy: -244.604 Base-Backbone interact. energy: -0.014 local terms energy: -255.269376 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -763.040131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.040131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.040131 (E_RNA) where: Base-Base interactions energy: -520.451 where: short stacking energy: -232.646 Base-Backbone interact. energy: 0.194 local terms energy: -242.782991 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -64.908 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: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -747.903069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.903069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.903069 (E_RNA) where: Base-Base interactions energy: -509.958 where: short stacking energy: -227.493 Base-Backbone interact. energy: -0.540 local terms energy: -237.404481 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -71.286 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -720.554186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.554186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.554186 (E_RNA) where: Base-Base interactions energy: -498.699 where: short stacking energy: -203.672 Base-Backbone interact. energy: -0.208 local terms energy: -221.647852 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -57.410 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -687.913123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.913123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.913123 (E_RNA) where: Base-Base interactions energy: -488.008 where: short stacking energy: -196.404 Base-Backbone interact. energy: 1.780 local terms energy: -201.684555 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -53.257 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -626.033135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.033135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.033135 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -180.768 Base-Backbone interact. energy: 0.018 local terms energy: -207.363592 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -201.511725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.511725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.511725 (E_RNA) where: Base-Base interactions energy: -81.627 where: short stacking energy: -67.948 Base-Backbone interact. energy: 0.148 local terms energy: -120.033068 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: 8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -917.079246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.079246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.079246 (E_RNA) where: Base-Base interactions energy: -642.217 where: short stacking energy: -284.564 Base-Backbone interact. energy: -0.138 local terms energy: -274.723644 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -82.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -907.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.278780 (E_RNA) where: Base-Base interactions energy: -646.244 where: short stacking energy: -266.376 Base-Backbone interact. energy: 1.707 local terms energy: -262.742147 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -79.124 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -889.770771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.770771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.770771 (E_RNA) where: Base-Base interactions energy: -619.568 where: short stacking energy: -270.267 Base-Backbone interact. energy: -0.761 local terms energy: -269.441966 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -76.669 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -845.753547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.753547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.753547 (E_RNA) where: Base-Base interactions energy: -591.654 where: short stacking energy: -245.560 Base-Backbone interact. energy: -0.367 local terms energy: -253.732499 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -70.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -739.900263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.900263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.900263 (E_RNA) where: Base-Base interactions energy: -499.923 where: short stacking energy: -211.150 Base-Backbone interact. energy: 0.457 local terms energy: -240.433740 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -63.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -747.855227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.855227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.855227 (E_RNA) where: Base-Base interactions energy: -520.203 where: short stacking energy: -216.816 Base-Backbone interact. energy: -0.168 local terms energy: -227.484738 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -58.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -670.871838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.871838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.871838 (E_RNA) where: Base-Base interactions energy: -456.626 where: short stacking energy: -200.147 Base-Backbone interact. energy: 1.165 local terms energy: -215.411243 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -702.671812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.671812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.671812 (E_RNA) where: Base-Base interactions energy: -498.078 where: short stacking energy: -198.404 Base-Backbone interact. energy: 1.493 local terms energy: -206.086806 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -684.134938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.134938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.134938 (E_RNA) where: Base-Base interactions energy: -468.925 where: short stacking energy: -206.018 Base-Backbone interact. energy: -0.654 local terms energy: -214.555765 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -56.005 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -203.874046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.874046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.874046 (E_RNA) where: Base-Base interactions energy: -56.936 where: short stacking energy: -50.552 Base-Backbone interact. energy: -1.002 local terms energy: -145.936246 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -8.008 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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -928.047669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.047669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.047669 (E_RNA) where: Base-Base interactions energy: -663.053 where: short stacking energy: -286.486 Base-Backbone interact. energy: -0.106 local terms energy: -264.888377 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -83.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -906.288598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.288598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.288598 (E_RNA) where: Base-Base interactions energy: -636.232 where: short stacking energy: -278.616 Base-Backbone interact. energy: -0.127 local terms energy: -269.929170 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -83.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -889.237799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.237799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.237799 (E_RNA) where: Base-Base interactions energy: -623.998 where: short stacking energy: -267.891 Base-Backbone interact. energy: -0.100 local terms energy: -265.139863 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -79.601 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -869.014780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.014780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.014780 (E_RNA) where: Base-Base interactions energy: -620.396 where: short stacking energy: -257.899 Base-Backbone interact. energy: -0.110 local terms energy: -248.509073 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -80.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -780.187344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.187344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.187344 (E_RNA) where: Base-Base interactions energy: -530.974 where: short stacking energy: -231.481 Base-Backbone interact. energy: -0.573 local terms energy: -248.641001 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -735.929116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.929116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.929116 (E_RNA) where: Base-Base interactions energy: -502.403 where: short stacking energy: -213.475 Base-Backbone interact. energy: -1.757 local terms energy: -231.768511 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -56.587 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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -703.147550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.147550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.147550 (E_RNA) where: Base-Base interactions energy: -494.370 where: short stacking energy: -196.812 Base-Backbone interact. energy: -1.918 local terms energy: -206.860495 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -683.997129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.997129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.997129 (E_RNA) where: Base-Base interactions energy: -462.888 where: short stacking energy: -186.429 Base-Backbone interact. energy: -0.958 local terms energy: -220.151072 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -689.798501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.798501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.798501 (E_RNA) where: Base-Base interactions energy: -480.186 where: short stacking energy: -191.902 Base-Backbone interact. energy: 1.316 local terms energy: -210.928511 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -216.309789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.309789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.309789 (E_RNA) where: Base-Base interactions energy: -74.242 where: short stacking energy: -68.260 Base-Backbone interact. energy: 0.736 local terms energy: -142.804666 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: 1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -924.101049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.101049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.101049 (E_RNA) where: Base-Base interactions energy: -656.891 where: short stacking energy: -287.558 Base-Backbone interact. energy: 1.430 local terms energy: -268.639945 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -85.363 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -895.390977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.390977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.390977 (E_RNA) where: Base-Base interactions energy: -626.166 where: short stacking energy: -265.690 Base-Backbone interact. energy: -0.530 local terms energy: -268.694153 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -899.464860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.464860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.464860 (E_RNA) where: Base-Base interactions energy: -635.487 where: short stacking energy: -274.755 Base-Backbone interact. energy: -0.425 local terms energy: -263.552635 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -85.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -858.160545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.160545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.160545 (E_RNA) where: Base-Base interactions energy: -611.007 where: short stacking energy: -250.211 Base-Backbone interact. energy: -0.047 local terms energy: -247.106337 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -75.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -775.623164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.623164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.623164 (E_RNA) where: Base-Base interactions energy: -528.084 where: short stacking energy: -231.046 Base-Backbone interact. energy: -0.185 local terms energy: -247.355019 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -69.276 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -712.673139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.673139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.673139 (E_RNA) where: Base-Base interactions energy: -492.227 where: short stacking energy: -201.905 Base-Backbone interact. energy: -0.144 local terms energy: -220.302170 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -60.753 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: 429 Temperature: 1.200000 Total energy: -706.885747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.885747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.885747 (E_RNA) where: Base-Base interactions energy: -485.052 where: short stacking energy: -207.993 Base-Backbone interact. energy: -0.227 local terms energy: -221.606269 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -51.102 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: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -679.188412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.188412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.188412 (E_RNA) where: Base-Base interactions energy: -474.156 where: short stacking energy: -191.982 Base-Backbone interact. energy: -0.793 local terms energy: -204.239681 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -653.992271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.992271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.992271 (E_RNA) where: Base-Base interactions energy: -460.178 where: short stacking energy: -197.178 Base-Backbone interact. energy: 1.199 local terms energy: -195.012639 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -217.573156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.573156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.573156 (E_RNA) where: Base-Base interactions energy: -64.201 where: short stacking energy: -51.651 Base-Backbone interact. energy: 0.644 local terms energy: -154.016050 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: 6.173 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: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -916.445503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.445503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.445503 (E_RNA) where: Base-Base interactions energy: -639.183 where: short stacking energy: -270.492 Base-Backbone interact. energy: -0.506 local terms energy: -276.756465 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -80.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -906.186448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.186448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.186448 (E_RNA) where: Base-Base interactions energy: -626.067 where: short stacking energy: -270.360 Base-Backbone interact. energy: -0.270 local terms energy: -279.849157 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -83.617 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -861.936118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.936118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.936118 (E_RNA) where: Base-Base interactions energy: -596.782 where: short stacking energy: -249.243 Base-Backbone interact. energy: -0.758 local terms energy: -264.396298 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -73.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -857.239595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.239595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.239595 (E_RNA) where: Base-Base interactions energy: -607.004 where: short stacking energy: -255.442 Base-Backbone interact. energy: -0.837 local terms energy: -249.398350 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -733.078666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.078666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.078666 (E_RNA) where: Base-Base interactions energy: -497.115 where: short stacking energy: -207.760 Base-Backbone interact. energy: 1.594 local terms energy: -237.557450 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -57.917 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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -709.408296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.408296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.408296 (E_RNA) where: Base-Base interactions energy: -496.916 where: short stacking energy: -205.071 Base-Backbone interact. energy: 0.981 local terms energy: -213.472991 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -715.702532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.702532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.702532 (E_RNA) where: Base-Base interactions energy: -492.495 where: short stacking energy: -216.011 Base-Backbone interact. energy: -0.509 local terms energy: -222.698158 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -669.721171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.721171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.721171 (E_RNA) where: Base-Base interactions energy: -479.783 where: short stacking energy: -202.274 Base-Backbone interact. energy: 5.133 local terms energy: -195.071117 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -660.184068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.184068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.184068 (E_RNA) where: Base-Base interactions energy: -472.194 where: short stacking energy: -207.131 Base-Backbone interact. energy: -0.152 local terms energy: -187.837517 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -55.281 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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -206.212834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.212834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.212834 (E_RNA) where: Base-Base interactions energy: -80.097 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.933 local terms energy: -125.182155 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: 4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -923.103111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.103111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.103111 (E_RNA) where: Base-Base interactions energy: -642.586 where: short stacking energy: -279.253 Base-Backbone interact. energy: -0.421 local terms energy: -280.096142 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -82.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -911.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.507176 (E_RNA) where: Base-Base interactions energy: -634.291 where: short stacking energy: -271.213 Base-Backbone interact. energy: -0.388 local terms energy: -276.827925 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -881.708748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.708748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.708748 (E_RNA) where: Base-Base interactions energy: -608.788 where: short stacking energy: -262.028 Base-Backbone interact. energy: -0.057 local terms energy: -272.863716 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -85.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -853.964639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.964639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.964639 (E_RNA) where: Base-Base interactions energy: -606.312 where: short stacking energy: -251.954 Base-Backbone interact. energy: -1.118 local terms energy: -246.534513 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -66.655 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -730.483411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.483411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.483411 (E_RNA) where: Base-Base interactions energy: -514.692 where: short stacking energy: -217.543 Base-Backbone interact. energy: -0.443 local terms energy: -215.347957 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -715.128869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.128869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.128869 (E_RNA) where: Base-Base interactions energy: -489.228 where: short stacking energy: -198.533 Base-Backbone interact. energy: -0.427 local terms energy: -225.474390 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -54.245 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -730.813383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.813383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.813383 (E_RNA) where: Base-Base interactions energy: -508.381 where: short stacking energy: -212.071 Base-Backbone interact. energy: -0.385 local terms energy: -222.048309 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -59.831 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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -683.612421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.612421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.612421 (E_RNA) where: Base-Base interactions energy: -471.676 where: short stacking energy: -189.104 Base-Backbone interact. energy: -0.754 local terms energy: -211.183128 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -49.336 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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -670.702251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.702251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.702251 (E_RNA) where: Base-Base interactions energy: -462.106 where: short stacking energy: -200.019 Base-Backbone interact. energy: -0.380 local terms energy: -208.216599 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -202.330747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.330747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.330747 (E_RNA) where: Base-Base interactions energy: -68.655 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.655 local terms energy: -133.020630 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -4.456 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -907.975672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.975672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.975672 (E_RNA) where: Base-Base interactions energy: -634.253 where: short stacking energy: -270.663 Base-Backbone interact. energy: 1.406 local terms energy: -275.128504 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -81.992 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: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -905.147404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.147404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.147404 (E_RNA) where: Base-Base interactions energy: -625.616 where: short stacking energy: -268.709 Base-Backbone interact. energy: -0.243 local terms energy: -279.287953 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -88.900 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -878.120032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.120032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.120032 (E_RNA) where: Base-Base interactions energy: -610.934 where: short stacking energy: -269.381 Base-Backbone interact. energy: -0.260 local terms energy: -266.925910 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -83.747 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: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -844.987377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.987377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.987377 (E_RNA) where: Base-Base interactions energy: -599.277 where: short stacking energy: -249.090 Base-Backbone interact. energy: 0.657 local terms energy: -246.367454 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -77.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -745.145312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.145312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.145312 (E_RNA) where: Base-Base interactions energy: -519.383 where: short stacking energy: -215.118 Base-Backbone interact. energy: 2.374 local terms energy: -228.136663 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -61.168 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -707.816221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.816221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.816221 (E_RNA) where: Base-Base interactions energy: -492.407 where: short stacking energy: -207.690 Base-Backbone interact. energy: -0.236 local terms energy: -215.172832 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -707.455746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.455746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.455746 (E_RNA) where: Base-Base interactions energy: -486.155 where: short stacking energy: -198.944 Base-Backbone interact. energy: -0.294 local terms energy: -221.007037 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -697.332788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.332788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.332788 (E_RNA) where: Base-Base interactions energy: -471.016 where: short stacking energy: -192.096 Base-Backbone interact. energy: 0.447 local terms energy: -226.764170 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -639.582592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.582592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.582592 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.779 local terms energy: -199.422702 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -50.701 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -185.338387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.338387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.338387 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -50.717 Base-Backbone interact. energy: 3.476 local terms energy: -130.974424 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: 6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -897.663834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.663834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.663834 (E_RNA) where: Base-Base interactions energy: -631.225 where: short stacking energy: -273.157 Base-Backbone interact. energy: -0.446 local terms energy: -265.992312 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -79.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -899.913034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.913034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.913034 (E_RNA) where: Base-Base interactions energy: -618.900 where: short stacking energy: -266.138 Base-Backbone interact. energy: -0.053 local terms energy: -280.960642 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -86.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -866.533194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.533194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.533194 (E_RNA) where: Base-Base interactions energy: -611.846 where: short stacking energy: -260.608 Base-Backbone interact. energy: -0.564 local terms energy: -254.123228 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -80.227 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: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -838.366980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.366980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.366980 (E_RNA) where: Base-Base interactions energy: -579.218 where: short stacking energy: -257.234 Base-Backbone interact. energy: -1.065 local terms energy: -258.083617 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -80.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -749.026837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.026837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.026837 (E_RNA) where: Base-Base interactions energy: -526.107 where: short stacking energy: -223.503 Base-Backbone interact. energy: -0.280 local terms energy: -222.640520 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -724.301149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.301149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.301149 (E_RNA) where: Base-Base interactions energy: -506.352 where: short stacking energy: -217.536 Base-Backbone interact. energy: -0.687 local terms energy: -217.262127 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -63.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -689.802332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.802332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.802332 (E_RNA) where: Base-Base interactions energy: -460.578 where: short stacking energy: -193.513 Base-Backbone interact. energy: -0.314 local terms energy: -228.909881 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -702.274877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.274877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.274877 (E_RNA) where: Base-Base interactions energy: -486.967 where: short stacking energy: -195.501 Base-Backbone interact. energy: 1.272 local terms energy: -216.579919 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -53.589 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: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -658.044245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.044245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.044245 (E_RNA) where: Base-Base interactions energy: -450.242 where: short stacking energy: -191.048 Base-Backbone interact. energy: -0.398 local terms energy: -207.404242 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -210.327241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.327241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.327241 (E_RNA) where: Base-Base interactions energy: -80.069 where: short stacking energy: -58.998 Base-Backbone interact. energy: -0.303 local terms energy: -129.955345 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: 14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -907.334160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.334160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.334160 (E_RNA) where: Base-Base interactions energy: -627.424 where: short stacking energy: -261.743 Base-Backbone interact. energy: -0.690 local terms energy: -279.220484 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -82.838 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: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -917.609188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.609188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.609188 (E_RNA) where: Base-Base interactions energy: -635.167 where: short stacking energy: -274.156 Base-Backbone interact. energy: -0.254 local terms energy: -282.187952 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -84.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -863.663522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.663522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.663522 (E_RNA) where: Base-Base interactions energy: -602.261 where: short stacking energy: -251.461 Base-Backbone interact. energy: -0.142 local terms energy: -261.260694 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -78.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -866.779470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.779470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.779470 (E_RNA) where: Base-Base interactions energy: -601.812 where: short stacking energy: -254.412 Base-Backbone interact. energy: 2.322 local terms energy: -267.289161 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -80.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -732.838296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.838296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.838296 (E_RNA) where: Base-Base interactions energy: -515.176 where: short stacking energy: -201.528 Base-Backbone interact. energy: -0.970 local terms energy: -216.691923 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -63.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -716.233860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.233860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.233860 (E_RNA) where: Base-Base interactions energy: -501.537 where: short stacking energy: -219.742 Base-Backbone interact. energy: -0.421 local terms energy: -214.276764 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -709.154808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.154808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.154808 (E_RNA) where: Base-Base interactions energy: -484.010 where: short stacking energy: -205.349 Base-Backbone interact. energy: 0.417 local terms energy: -225.562295 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -709.282328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.282328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.282328 (E_RNA) where: Base-Base interactions energy: -484.413 where: short stacking energy: -206.077 Base-Backbone interact. energy: -0.051 local terms energy: -224.818455 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -655.840953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.840953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.840953 (E_RNA) where: Base-Base interactions energy: -459.103 where: short stacking energy: -190.489 Base-Backbone interact. energy: -0.266 local terms energy: -196.472100 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -201.763185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.763185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.763185 (E_RNA) where: Base-Base interactions energy: -63.861 where: short stacking energy: -55.482 Base-Backbone interact. energy: 0.272 local terms energy: -138.174646 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: 7.834 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: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -919.617293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.617293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.617293 (E_RNA) where: Base-Base interactions energy: -647.598 where: short stacking energy: -275.188 Base-Backbone interact. energy: 0.828 local terms energy: -272.847735 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -79.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -902.899857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.899857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.899857 (E_RNA) where: Base-Base interactions energy: -641.685 where: short stacking energy: -274.663 Base-Backbone interact. energy: 0.519 local terms energy: -261.733918 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -86.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -895.931191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.931191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.931191 (E_RNA) where: Base-Base interactions energy: -627.102 where: short stacking energy: -269.375 Base-Backbone interact. energy: -0.091 local terms energy: -268.737256 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -76.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -885.240170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.240170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.240170 (E_RNA) where: Base-Base interactions energy: -623.042 where: short stacking energy: -273.462 Base-Backbone interact. energy: -0.037 local terms energy: -262.161131 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -83.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -734.480716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.480716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.480716 (E_RNA) where: Base-Base interactions energy: -513.920 where: short stacking energy: -231.076 Base-Backbone interact. energy: -0.307 local terms energy: -220.254045 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -720.728032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.728032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.728032 (E_RNA) where: Base-Base interactions energy: -496.099 where: short stacking energy: -206.458 Base-Backbone interact. energy: -1.229 local terms energy: -223.399973 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -52.545 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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -723.401653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.401653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.401653 (E_RNA) where: Base-Base interactions energy: -498.963 where: short stacking energy: -219.183 Base-Backbone interact. energy: -0.104 local terms energy: -224.334120 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -712.930186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.930186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.930186 (E_RNA) where: Base-Base interactions energy: -494.497 where: short stacking energy: -208.013 Base-Backbone interact. energy: -0.698 local terms energy: -217.735082 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -61.827 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: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -697.589746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.589746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.589746 (E_RNA) where: Base-Base interactions energy: -480.213 where: short stacking energy: -200.262 Base-Backbone interact. energy: -0.161 local terms energy: -217.215664 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -200.934649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.934649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.934649 (E_RNA) where: Base-Base interactions energy: -77.507 where: short stacking energy: -63.301 Base-Backbone interact. energy: -0.622 local terms energy: -122.806369 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: 5.972 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: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -919.168043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.168043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.168043 (E_RNA) where: Base-Base interactions energy: -640.372 where: short stacking energy: -277.911 Base-Backbone interact. energy: -0.203 local terms energy: -278.593141 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -84.079 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: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -901.651283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.651283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.651283 (E_RNA) where: Base-Base interactions energy: -617.602 where: short stacking energy: -274.887 Base-Backbone interact. energy: -0.001 local terms energy: -284.047449 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -88.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -868.595561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.595561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.595561 (E_RNA) where: Base-Base interactions energy: -611.320 where: short stacking energy: -256.541 Base-Backbone interact. energy: -0.246 local terms energy: -257.030122 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -78.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -859.327769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.327769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.327769 (E_RNA) where: Base-Base interactions energy: -613.322 where: short stacking energy: -251.712 Base-Backbone interact. energy: -0.019 local terms energy: -245.987308 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -79.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -752.713225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.713225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.713225 (E_RNA) where: Base-Base interactions energy: -520.378 where: short stacking energy: -226.699 Base-Backbone interact. energy: -0.364 local terms energy: -231.971237 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -64.992 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: 436 Temperature: 1.150000 Total energy: -716.462743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.462743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.462743 (E_RNA) where: Base-Base interactions energy: -491.573 where: short stacking energy: -208.114 Base-Backbone interact. energy: -1.496 local terms energy: -223.393676 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -737.948243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.948243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.948243 (E_RNA) where: Base-Base interactions energy: -519.760 where: short stacking energy: -210.626 Base-Backbone interact. energy: -0.227 local terms energy: -217.961965 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -59.635 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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -735.283654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.283654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.283654 (E_RNA) where: Base-Base interactions energy: -497.554 where: short stacking energy: -205.215 Base-Backbone interact. energy: -0.633 local terms energy: -237.096335 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -691.452272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.452272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.452272 (E_RNA) where: Base-Base interactions energy: -491.194 where: short stacking energy: -196.198 Base-Backbone interact. energy: -0.763 local terms energy: -199.495315 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -195.907909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.907909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.907909 (E_RNA) where: Base-Base interactions energy: -72.562 where: short stacking energy: -56.699 Base-Backbone interact. energy: 1.231 local terms energy: -124.576577 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: 8.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -919.040439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.040439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.040439 (E_RNA) where: Base-Base interactions energy: -647.558 where: short stacking energy: -283.151 Base-Backbone interact. energy: -0.294 local terms energy: -271.187487 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -81.962 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: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -885.754721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.754721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.754721 (E_RNA) where: Base-Base interactions energy: -621.728 where: short stacking energy: -261.286 Base-Backbone interact. energy: -0.796 local terms energy: -263.230408 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -76.183 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -898.275608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.275608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.275608 (E_RNA) where: Base-Base interactions energy: -616.136 where: short stacking energy: -258.716 Base-Backbone interact. energy: -0.171 local terms energy: -281.968148 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -84.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -852.124143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.124143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.124143 (E_RNA) where: Base-Base interactions energy: -593.320 where: short stacking energy: -239.597 Base-Backbone interact. energy: 0.080 local terms energy: -258.884030 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -753.367574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.367574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.367574 (E_RNA) where: Base-Base interactions energy: -521.096 where: short stacking energy: -223.564 Base-Backbone interact. energy: -1.010 local terms energy: -231.261270 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -727.244177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.244177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.244177 (E_RNA) where: Base-Base interactions energy: -486.483 where: short stacking energy: -202.005 Base-Backbone interact. energy: 0.784 local terms energy: -241.544988 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -746.787396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.787396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.787396 (E_RNA) where: Base-Base interactions energy: -506.009 where: short stacking energy: -214.086 Base-Backbone interact. energy: -0.213 local terms energy: -240.565828 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -60.768 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -706.244990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.244990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.244990 (E_RNA) where: Base-Base interactions energy: -495.919 where: short stacking energy: -204.908 Base-Backbone interact. energy: 1.592 local terms energy: -211.917787 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -640.712716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.712716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.712716 (E_RNA) where: Base-Base interactions energy: -444.238 where: short stacking energy: -189.384 Base-Backbone interact. energy: -1.207 local terms energy: -195.267988 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -197.580196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.580196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.580196 (E_RNA) where: Base-Base interactions energy: -76.051 where: short stacking energy: -66.452 Base-Backbone interact. energy: -0.902 local terms energy: -120.626936 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: 11.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -910.367989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.367989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.367989 (E_RNA) where: Base-Base interactions energy: -649.174 where: short stacking energy: -277.601 Base-Backbone interact. energy: -0.107 local terms energy: -261.086460 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -84.952 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -897.229708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.229708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.229708 (E_RNA) where: Base-Base interactions energy: -629.945 where: short stacking energy: -273.711 Base-Backbone interact. energy: -0.287 local terms energy: -266.997665 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -78.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -880.576828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.576828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.576828 (E_RNA) where: Base-Base interactions energy: -612.376 where: short stacking energy: -257.996 Base-Backbone interact. energy: -0.153 local terms energy: -268.048183 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -73.074 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: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -863.850214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.850214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.850214 (E_RNA) where: Base-Base interactions energy: -608.466 where: short stacking energy: -260.806 Base-Backbone interact. energy: -1.603 local terms energy: -253.780995 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -721.724980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.724980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.724980 (E_RNA) where: Base-Base interactions energy: -497.333 where: short stacking energy: -200.943 Base-Backbone interact. energy: -0.147 local terms energy: -224.245345 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -725.951974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.951974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.951974 (E_RNA) where: Base-Base interactions energy: -495.086 where: short stacking energy: -203.644 Base-Backbone interact. energy: 0.184 local terms energy: -231.050050 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -717.896811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.896811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.896811 (E_RNA) where: Base-Base interactions energy: -498.152 where: short stacking energy: -207.889 Base-Backbone interact. energy: -0.671 local terms energy: -219.072858 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -689.335695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.335695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.335695 (E_RNA) where: Base-Base interactions energy: -488.273 where: short stacking energy: -203.160 Base-Backbone interact. energy: 0.389 local terms energy: -201.451558 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -58.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -623.486401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.486401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.486401 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.621 local terms energy: -204.881849 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -200.865995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.865995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.865995 (E_RNA) where: Base-Base interactions energy: -70.886 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.385 local terms energy: -129.595244 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: 7.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -920.890524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.890524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.890524 (E_RNA) where: Base-Base interactions energy: -655.463 where: short stacking energy: -280.612 Base-Backbone interact. energy: -0.567 local terms energy: -264.859577 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -85.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -919.690964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.690964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.690964 (E_RNA) where: Base-Base interactions energy: -639.435 where: short stacking energy: -281.971 Base-Backbone interact. energy: -0.266 local terms energy: -279.989655 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -83.432 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -875.394274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.394274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.394274 (E_RNA) where: Base-Base interactions energy: -621.360 where: short stacking energy: -265.690 Base-Backbone interact. energy: -0.158 local terms energy: -253.875473 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -76.927 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -865.892368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.892368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.892368 (E_RNA) where: Base-Base interactions energy: -614.831 where: short stacking energy: -269.755 Base-Backbone interact. energy: 1.352 local terms energy: -252.414190 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -747.134050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.134050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.134050 (E_RNA) where: Base-Base interactions energy: -525.078 where: short stacking energy: -221.356 Base-Backbone interact. energy: 0.203 local terms energy: -222.259481 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -63.843 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: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -724.412649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.412649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.412649 (E_RNA) where: Base-Base interactions energy: -495.874 where: short stacking energy: -204.510 Base-Backbone interact. energy: -0.523 local terms energy: -228.015895 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -701.226119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.226119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.226119 (E_RNA) where: Base-Base interactions energy: -489.473 where: short stacking energy: -203.988 Base-Backbone interact. energy: -1.388 local terms energy: -210.365612 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -62.193 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -697.189598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.189598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.189598 (E_RNA) where: Base-Base interactions energy: -491.637 where: short stacking energy: -200.080 Base-Backbone interact. energy: 0.305 local terms energy: -205.857595 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -640.474317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.474317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.474317 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -189.604 Base-Backbone interact. energy: 0.303 local terms energy: -198.052750 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -51.625 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -211.940364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.940364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.940364 (E_RNA) where: Base-Base interactions energy: -79.313 where: short stacking energy: -68.496 Base-Backbone interact. energy: 0.235 local terms energy: -132.862159 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: 2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -895.798133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.798133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.798133 (E_RNA) where: Base-Base interactions energy: -632.439 where: short stacking energy: -264.860 Base-Backbone interact. energy: -0.225 local terms energy: -263.134362 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -72.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -915.905685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.905685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.905685 (E_RNA) where: Base-Base interactions energy: -637.185 where: short stacking energy: -280.486 Base-Backbone interact. energy: -0.062 local terms energy: -278.659212 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -87.991 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -877.819381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.819381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.819381 (E_RNA) where: Base-Base interactions energy: -602.910 where: short stacking energy: -261.635 Base-Backbone interact. energy: 0.405 local terms energy: -275.314641 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -79.895 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: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -870.158566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.158566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.158566 (E_RNA) where: Base-Base interactions energy: -611.908 where: short stacking energy: -259.710 Base-Backbone interact. energy: 0.496 local terms energy: -258.746873 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -756.754280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.754280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.754280 (E_RNA) where: Base-Base interactions energy: -533.626 where: short stacking energy: -227.055 Base-Backbone interact. energy: -0.254 local terms energy: -222.874294 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -61.247 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: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -726.023316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.023316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.023316 (E_RNA) where: Base-Base interactions energy: -514.012 where: short stacking energy: -216.018 Base-Backbone interact. energy: -0.867 local terms energy: -211.143442 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -56.426 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: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -701.617901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.617901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.617901 (E_RNA) where: Base-Base interactions energy: -484.417 where: short stacking energy: -198.931 Base-Backbone interact. energy: 0.156 local terms energy: -217.356775 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -694.562686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.562686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.562686 (E_RNA) where: Base-Base interactions energy: -498.515 where: short stacking energy: -208.971 Base-Backbone interact. energy: -0.814 local terms energy: -195.233744 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -635.901472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.901472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.901472 (E_RNA) where: Base-Base interactions energy: -446.615 where: short stacking energy: -173.510 Base-Backbone interact. energy: -1.213 local terms energy: -188.073190 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -38.295 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -197.481943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.481943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.481943 (E_RNA) where: Base-Base interactions energy: -74.573 where: short stacking energy: -57.032 Base-Backbone interact. energy: -0.730 local terms energy: -122.178864 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: 13.081 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: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -919.153285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.153285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.153285 (E_RNA) where: Base-Base interactions energy: -639.213 where: short stacking energy: -278.085 Base-Backbone interact. energy: 0.604 local terms energy: -280.543957 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -84.621 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -903.350568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.350568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.350568 (E_RNA) where: Base-Base interactions energy: -638.090 where: short stacking energy: -274.702 Base-Backbone interact. energy: -0.037 local terms energy: -265.222931 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -80.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -860.585521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.585521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.585521 (E_RNA) where: Base-Base interactions energy: -601.817 where: short stacking energy: -252.093 Base-Backbone interact. energy: -0.174 local terms energy: -258.594868 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -73.822 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -857.655914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.655914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.655914 (E_RNA) where: Base-Base interactions energy: -612.745 where: short stacking energy: -260.298 Base-Backbone interact. energy: -0.138 local terms energy: -244.773084 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -77.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -739.423222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.423222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.423222 (E_RNA) where: Base-Base interactions energy: -522.944 where: short stacking energy: -229.813 Base-Backbone interact. energy: -0.568 local terms energy: -215.911669 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -67.154 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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -734.011802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.011802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.011802 (E_RNA) where: Base-Base interactions energy: -504.451 where: short stacking energy: -202.849 Base-Backbone interact. energy: -0.918 local terms energy: -228.643047 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -717.916604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.916604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.916604 (E_RNA) where: Base-Base interactions energy: -503.621 where: short stacking energy: -206.683 Base-Backbone interact. energy: -1.014 local terms energy: -213.282136 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -61.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -660.293628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.293628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.293628 (E_RNA) where: Base-Base interactions energy: -459.051 where: short stacking energy: -186.573 Base-Backbone interact. energy: 1.661 local terms energy: -202.904175 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -615.825615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.825615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.825615 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -177.559 Base-Backbone interact. energy: 4.977 local terms energy: -194.523055 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -43.923 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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -204.668768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.668768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.668768 (E_RNA) where: Base-Base interactions energy: -73.610 where: short stacking energy: -40.904 Base-Backbone interact. energy: -1.205 local terms energy: -129.853848 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: 11.316 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: 442 Temperature: 0.900000 Total energy: -927.147975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.147975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.147975 (E_RNA) where: Base-Base interactions energy: -649.028 where: short stacking energy: -286.025 Base-Backbone interact. energy: -1.139 local terms energy: -276.980815 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -84.579 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -913.511122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.511122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.511122 (E_RNA) where: Base-Base interactions energy: -639.985 where: short stacking energy: -281.943 Base-Backbone interact. energy: -0.038 local terms energy: -273.487865 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -83.950 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -873.762000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.762000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.762000 (E_RNA) where: Base-Base interactions energy: -604.169 where: short stacking energy: -262.545 Base-Backbone interact. energy: 0.706 local terms energy: -270.299497 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -856.927928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.927928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.927928 (E_RNA) where: Base-Base interactions energy: -600.826 where: short stacking energy: -253.646 Base-Backbone interact. energy: -0.529 local terms energy: -255.572612 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -76.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -727.957924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.957924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.957924 (E_RNA) where: Base-Base interactions energy: -504.661 where: short stacking energy: -215.026 Base-Backbone interact. energy: 0.823 local terms energy: -224.119878 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -723.501894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.501894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.501894 (E_RNA) where: Base-Base interactions energy: -498.534 where: short stacking energy: -211.318 Base-Backbone interact. energy: -0.738 local terms energy: -224.229197 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -696.263371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.263371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.263371 (E_RNA) where: Base-Base interactions energy: -484.573 where: short stacking energy: -193.692 Base-Backbone interact. energy: 1.341 local terms energy: -213.031784 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -678.927539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.927539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.927539 (E_RNA) where: Base-Base interactions energy: -463.374 where: short stacking energy: -187.946 Base-Backbone interact. energy: 1.427 local terms energy: -216.980904 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -675.179173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.179173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.179173 (E_RNA) where: Base-Base interactions energy: -458.429 where: short stacking energy: -190.008 Base-Backbone interact. energy: -0.273 local terms energy: -216.476737 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -57.251 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -203.682850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.682850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.682850 (E_RNA) where: Base-Base interactions energy: -70.678 where: short stacking energy: -55.208 Base-Backbone interact. energy: -1.799 local terms energy: -131.205058 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: 3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -910.600634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.600634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.600634 (E_RNA) where: Base-Base interactions energy: -629.809 where: short stacking energy: -273.223 Base-Backbone interact. energy: -0.548 local terms energy: -280.243682 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -85.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -904.160416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.160416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.160416 (E_RNA) where: Base-Base interactions energy: -632.219 where: short stacking energy: -271.799 Base-Backbone interact. energy: -0.119 local terms energy: -271.822630 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -79.885 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -882.358701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.358701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.358701 (E_RNA) where: Base-Base interactions energy: -616.032 where: short stacking energy: -272.504 Base-Backbone interact. energy: -0.605 local terms energy: -265.721056 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -84.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -861.692720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.692720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.692720 (E_RNA) where: Base-Base interactions energy: -605.849 where: short stacking energy: -252.150 Base-Backbone interact. energy: -1.171 local terms energy: -254.673283 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -76.743 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -747.388654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.388654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.388654 (E_RNA) where: Base-Base interactions energy: -504.658 where: short stacking energy: -219.668 Base-Backbone interact. energy: 0.895 local terms energy: -243.625486 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -723.401352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.401352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.401352 (E_RNA) where: Base-Base interactions energy: -503.795 where: short stacking energy: -208.602 Base-Backbone interact. energy: 0.049 local terms energy: -219.656165 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -60.230 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: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -701.606851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.606851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.606851 (E_RNA) where: Base-Base interactions energy: -482.247 where: short stacking energy: -203.699 Base-Backbone interact. energy: 2.446 local terms energy: -221.805976 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -60.240 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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -652.079372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.079372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.079372 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -189.513 Base-Backbone interact. energy: 0.939 local terms energy: -209.485982 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -50.680 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: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -693.563290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.563290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.563290 (E_RNA) where: Base-Base interactions energy: -482.564 where: short stacking energy: -205.012 Base-Backbone interact. energy: -0.478 local terms energy: -210.521677 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -214.349261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.349261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.349261 (E_RNA) where: Base-Base interactions energy: -80.672 where: short stacking energy: -59.536 Base-Backbone interact. energy: -0.284 local terms energy: -133.392576 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: 3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -890.034677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.034677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.034677 (E_RNA) where: Base-Base interactions energy: -614.665 where: short stacking energy: -258.370 Base-Backbone interact. energy: -0.049 local terms energy: -275.320731 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -73.580 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -893.287381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.287381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.287381 (E_RNA) where: Base-Base interactions energy: -625.477 where: short stacking energy: -274.481 Base-Backbone interact. energy: -0.224 local terms energy: -267.586679 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -82.062 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -888.329675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.329675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.329675 (E_RNA) where: Base-Base interactions energy: -628.883 where: short stacking energy: -276.601 Base-Backbone interact. energy: 0.123 local terms energy: -259.569737 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -83.072 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: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -845.347617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.347617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.347617 (E_RNA) where: Base-Base interactions energy: -610.796 where: short stacking energy: -258.114 Base-Backbone interact. energy: 0.207 local terms energy: -234.759161 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -72.050 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: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -745.454962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.454962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.454962 (E_RNA) where: Base-Base interactions energy: -501.993 where: short stacking energy: -216.229 Base-Backbone interact. energy: -0.088 local terms energy: -243.373406 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -62.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -730.170998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.170998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.170998 (E_RNA) where: Base-Base interactions energy: -512.965 where: short stacking energy: -208.248 Base-Backbone interact. energy: -1.381 local terms energy: -215.825326 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -52.811 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -658.436393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.436393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.436393 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -188.030 Base-Backbone interact. energy: -0.359 local terms energy: -221.785186 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -688.728027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.728027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.728027 (E_RNA) where: Base-Base interactions energy: -487.379 where: short stacking energy: -202.110 Base-Backbone interact. energy: 0.355 local terms energy: -201.704023 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -58.156 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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -675.810912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.810912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.810912 (E_RNA) where: Base-Base interactions energy: -481.884 where: short stacking energy: -197.624 Base-Backbone interact. energy: -0.497 local terms energy: -193.429572 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -53.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -200.032044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.032044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.032044 (E_RNA) where: Base-Base interactions energy: -62.162 where: short stacking energy: -52.957 Base-Backbone interact. energy: 0.459 local terms energy: -138.328285 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -16.192 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: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -904.655275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.655275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.655275 (E_RNA) where: Base-Base interactions energy: -618.634 where: short stacking energy: -260.485 Base-Backbone interact. energy: -0.372 local terms energy: -285.648640 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -78.825 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: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -910.143618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.143618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.143618 (E_RNA) where: Base-Base interactions energy: -637.537 where: short stacking energy: -277.589 Base-Backbone interact. energy: -0.087 local terms energy: -272.519317 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -84.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -897.836234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.836234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.836234 (E_RNA) where: Base-Base interactions energy: -619.347 where: short stacking energy: -268.672 Base-Backbone interact. energy: -0.391 local terms energy: -278.097409 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -79.902 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -861.894368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.894368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.894368 (E_RNA) where: Base-Base interactions energy: -600.577 where: short stacking energy: -255.595 Base-Backbone interact. energy: -0.441 local terms energy: -260.876578 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -75.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -754.467851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.467851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.467851 (E_RNA) where: Base-Base interactions energy: -514.615 where: short stacking energy: -208.908 Base-Backbone interact. energy: -0.323 local terms energy: -239.529672 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -747.755045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.755045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.755045 (E_RNA) where: Base-Base interactions energy: -529.109 where: short stacking energy: -209.292 Base-Backbone interact. energy: -0.493 local terms energy: -218.153033 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -683.391715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.391715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.391715 (E_RNA) where: Base-Base interactions energy: -467.584 where: short stacking energy: -207.855 Base-Backbone interact. energy: -0.295 local terms energy: -215.513330 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -697.595637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.595637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.595637 (E_RNA) where: Base-Base interactions energy: -487.898 where: short stacking energy: -207.254 Base-Backbone interact. energy: -0.336 local terms energy: -209.361446 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -55.875 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: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -686.262573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.262573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.262573 (E_RNA) where: Base-Base interactions energy: -487.670 where: short stacking energy: -194.469 Base-Backbone interact. energy: -1.007 local terms energy: -197.586245 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -229.907479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.907479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.907479 (E_RNA) where: Base-Base interactions energy: -85.709 where: short stacking energy: -65.857 Base-Backbone interact. energy: 3.555 local terms energy: -147.753480 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -899.790288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.790288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.790288 (E_RNA) where: Base-Base interactions energy: -627.408 where: short stacking energy: -265.371 Base-Backbone interact. energy: -0.079 local terms energy: -272.303010 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -80.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -894.332792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.332792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.332792 (E_RNA) where: Base-Base interactions energy: -625.518 where: short stacking energy: -266.405 Base-Backbone interact. energy: -0.539 local terms energy: -268.275083 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -83.823 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -854.106760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.106760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.106760 (E_RNA) where: Base-Base interactions energy: -606.141 where: short stacking energy: -256.600 Base-Backbone interact. energy: -0.403 local terms energy: -247.562453 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -75.268 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -872.277544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.277544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.277544 (E_RNA) where: Base-Base interactions energy: -614.112 where: short stacking energy: -264.293 Base-Backbone interact. energy: -0.534 local terms energy: -257.631086 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -77.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -761.968233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.968233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.968233 (E_RNA) where: Base-Base interactions energy: -522.882 where: short stacking energy: -229.179 Base-Backbone interact. energy: -0.327 local terms energy: -238.759324 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -709.010712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.010712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.010712 (E_RNA) where: Base-Base interactions energy: -491.948 where: short stacking energy: -205.735 Base-Backbone interact. energy: 0.358 local terms energy: -217.420283 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -709.481675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.481675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.481675 (E_RNA) where: Base-Base interactions energy: -485.181 where: short stacking energy: -199.921 Base-Backbone interact. energy: 0.810 local terms energy: -225.110240 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -54.693 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -684.041990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.041990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.041990 (E_RNA) where: Base-Base interactions energy: -474.619 where: short stacking energy: -200.707 Base-Backbone interact. energy: -0.806 local terms energy: -208.617514 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -700.454627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.454627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.454627 (E_RNA) where: Base-Base interactions energy: -496.454 where: short stacking energy: -201.649 Base-Backbone interact. energy: -0.104 local terms energy: -203.896781 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -55.523 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -248.070390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.070390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.070390 (E_RNA) where: Base-Base interactions energy: -97.672 where: short stacking energy: -72.632 Base-Backbone interact. energy: 2.154 local terms energy: -152.552455 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: 0.481 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -920.166149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.166149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.166149 (E_RNA) where: Base-Base interactions energy: -648.538 where: short stacking energy: -283.257 Base-Backbone interact. energy: -0.052 local terms energy: -271.575755 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -87.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -915.353530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.353530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.353530 (E_RNA) where: Base-Base interactions energy: -635.816 where: short stacking energy: -273.829 Base-Backbone interact. energy: -0.945 local terms energy: -278.591853 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -84.113 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -888.818082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.818082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.818082 (E_RNA) where: Base-Base interactions energy: -630.522 where: short stacking energy: -265.657 Base-Backbone interact. energy: -0.662 local terms energy: -257.633946 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -882.009944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.009944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.009944 (E_RNA) where: Base-Base interactions energy: -621.295 where: short stacking energy: -268.429 Base-Backbone interact. energy: -0.432 local terms energy: -260.283467 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -85.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -753.278242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.278242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.278242 (E_RNA) where: Base-Base interactions energy: -521.073 where: short stacking energy: -228.133 Base-Backbone interact. energy: -0.218 local terms energy: -231.986841 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -65.820 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -735.054072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.054072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.054072 (E_RNA) where: Base-Base interactions energy: -508.692 where: short stacking energy: -210.412 Base-Backbone interact. energy: -0.320 local terms energy: -226.042334 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -705.971594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.971594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.971594 (E_RNA) where: Base-Base interactions energy: -490.772 where: short stacking energy: -208.962 Base-Backbone interact. energy: 0.653 local terms energy: -215.853053 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -57.799 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: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -673.354595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.354595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.354595 (E_RNA) where: Base-Base interactions energy: -476.477 where: short stacking energy: -200.385 Base-Backbone interact. energy: -0.375 local terms energy: -196.502394 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -711.055667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.055667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.055667 (E_RNA) where: Base-Base interactions energy: -490.158 where: short stacking energy: -208.313 Base-Backbone interact. energy: 3.045 local terms energy: -223.942113 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -60.806 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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -203.083677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.083677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.083677 (E_RNA) where: Base-Base interactions energy: -63.098 where: short stacking energy: -47.898 Base-Backbone interact. energy: 1.770 local terms energy: -141.755713 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: 5.410 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -913.183207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.183207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.183207 (E_RNA) where: Base-Base interactions energy: -641.722 where: short stacking energy: -275.941 Base-Backbone interact. energy: -0.161 local terms energy: -271.300677 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -81.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -889.737191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.737191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.737191 (E_RNA) where: Base-Base interactions energy: -627.879 where: short stacking energy: -267.963 Base-Backbone interact. energy: -0.220 local terms energy: -261.638510 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -74.153 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: 448 Temperature: 1.000000 Total energy: -850.988709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.988709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.988709 (E_RNA) where: Base-Base interactions energy: -601.455 where: short stacking energy: -246.477 Base-Backbone interact. energy: 0.121 local terms energy: -249.654851 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -75.928 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -858.246470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.246470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.246470 (E_RNA) where: Base-Base interactions energy: -609.616 where: short stacking energy: -256.499 Base-Backbone interact. energy: 1.132 local terms energy: -249.763022 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -73.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -744.691337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.691337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.691337 (E_RNA) where: Base-Base interactions energy: -506.747 where: short stacking energy: -204.161 Base-Backbone interact. energy: 1.356 local terms energy: -239.300192 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -732.981384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.981384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.981384 (E_RNA) where: Base-Base interactions energy: -510.200 where: short stacking energy: -216.409 Base-Backbone interact. energy: -0.267 local terms energy: -222.514305 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -64.469 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -714.448514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.448514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.448514 (E_RNA) where: Base-Base interactions energy: -481.468 where: short stacking energy: -213.989 Base-Backbone interact. energy: -0.737 local terms energy: -232.243239 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -59.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -688.456568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.456568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.456568 (E_RNA) where: Base-Base interactions energy: -478.456 where: short stacking energy: -197.138 Base-Backbone interact. energy: 0.483 local terms energy: -210.484141 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -686.896681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.896681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.896681 (E_RNA) where: Base-Base interactions energy: -470.890 where: short stacking energy: -196.390 Base-Backbone interact. energy: -0.759 local terms energy: -215.247778 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -48.748 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -202.124563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.124563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.124563 (E_RNA) where: Base-Base interactions energy: -87.579 where: short stacking energy: -51.746 Base-Backbone interact. energy: 3.760 local terms energy: -118.305865 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: 5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -919.799223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.799223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.799223 (E_RNA) where: Base-Base interactions energy: -649.911 where: short stacking energy: -270.306 Base-Backbone interact. energy: -0.144 local terms energy: -269.744747 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -78.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -874.953309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.953309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.953309 (E_RNA) where: Base-Base interactions energy: -614.216 where: short stacking energy: -261.791 Base-Backbone interact. energy: -0.222 local terms energy: -260.515253 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -74.941 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -861.604655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.604655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.604655 (E_RNA) where: Base-Base interactions energy: -612.239 where: short stacking energy: -262.351 Base-Backbone interact. energy: -0.801 local terms energy: -248.563971 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -76.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -859.159402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.159402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.159402 (E_RNA) where: Base-Base interactions energy: -614.628 where: short stacking energy: -257.822 Base-Backbone interact. energy: -0.417 local terms energy: -244.114184 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -72.033 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: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -749.498552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.498552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.498552 (E_RNA) where: Base-Base interactions energy: -514.683 where: short stacking energy: -214.173 Base-Backbone interact. energy: -0.192 local terms energy: -234.623136 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -716.824966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.824966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.824966 (E_RNA) where: Base-Base interactions energy: -493.210 where: short stacking energy: -209.226 Base-Backbone interact. energy: -0.787 local terms energy: -222.827907 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -55.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -711.033815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.033815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.033815 (E_RNA) where: Base-Base interactions energy: -494.893 where: short stacking energy: -214.967 Base-Backbone interact. energy: -0.394 local terms energy: -215.746644 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -54.573 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: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -695.916990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.916990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.916990 (E_RNA) where: Base-Base interactions energy: -485.557 where: short stacking energy: -189.423 Base-Backbone interact. energy: -1.554 local terms energy: -208.805616 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -679.782591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.782591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.782591 (E_RNA) where: Base-Base interactions energy: -463.870 where: short stacking energy: -177.031 Base-Backbone interact. energy: 0.057 local terms energy: -215.968626 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -203.908320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.908320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.908320 (E_RNA) where: Base-Base interactions energy: -65.039 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.104 local terms energy: -138.765540 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: 4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -901.289609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.289609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.289609 (E_RNA) where: Base-Base interactions energy: -641.189 where: short stacking energy: -271.945 Base-Backbone interact. energy: 1.121 local terms energy: -261.221633 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -78.480 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: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -861.912038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.912038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.912038 (E_RNA) where: Base-Base interactions energy: -600.446 where: short stacking energy: -241.061 Base-Backbone interact. energy: -0.760 local terms energy: -260.705917 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -877.447339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.447339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.447339 (E_RNA) where: Base-Base interactions energy: -604.698 where: short stacking energy: -243.203 Base-Backbone interact. energy: -0.999 local terms energy: -271.749837 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -72.498 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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -857.483622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.483622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.483622 (E_RNA) where: Base-Base interactions energy: -617.961 where: short stacking energy: -270.123 Base-Backbone interact. energy: 0.265 local terms energy: -239.787333 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -78.277 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -752.327684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.327684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.327684 (E_RNA) where: Base-Base interactions energy: -520.480 where: short stacking energy: -225.065 Base-Backbone interact. energy: -0.374 local terms energy: -231.474006 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -67.225 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -760.333858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.333858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.333858 (E_RNA) where: Base-Base interactions energy: -525.618 where: short stacking energy: -212.595 Base-Backbone interact. energy: -0.697 local terms energy: -234.018455 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -67.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -736.968695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.968695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.968695 (E_RNA) where: Base-Base interactions energy: -490.273 where: short stacking energy: -206.341 Base-Backbone interact. energy: -0.910 local terms energy: -245.785900 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -708.873677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.873677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.873677 (E_RNA) where: Base-Base interactions energy: -488.000 where: short stacking energy: -196.153 Base-Backbone interact. energy: -0.220 local terms energy: -220.653512 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -646.123454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.123454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.123454 (E_RNA) where: Base-Base interactions energy: -453.259 where: short stacking energy: -187.026 Base-Backbone interact. energy: -0.397 local terms energy: -192.467603 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -190.767120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.767120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.767120 (E_RNA) where: Base-Base interactions energy: -54.451 where: short stacking energy: -51.231 Base-Backbone interact. energy: 0.512 local terms energy: -136.828061 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: 3.533 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -909.185450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.185450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.185450 (E_RNA) where: Base-Base interactions energy: -646.270 where: short stacking energy: -278.832 Base-Backbone interact. energy: -0.207 local terms energy: -262.708552 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -83.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -886.441088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.441088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.441088 (E_RNA) where: Base-Base interactions energy: -616.104 where: short stacking energy: -262.137 Base-Backbone interact. energy: -0.077 local terms energy: -270.259710 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -864.067834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.067834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.067834 (E_RNA) where: Base-Base interactions energy: -615.683 where: short stacking energy: -257.420 Base-Backbone interact. energy: -0.421 local terms energy: -247.964057 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -80.654 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -875.137008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.137008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.137008 (E_RNA) where: Base-Base interactions energy: -613.996 where: short stacking energy: -252.991 Base-Backbone interact. energy: 4.019 local terms energy: -265.160650 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -762.922246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.922246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.922246 (E_RNA) where: Base-Base interactions energy: -524.037 where: short stacking energy: -225.085 Base-Backbone interact. energy: 0.024 local terms energy: -238.909556 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -71.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -721.920195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.920195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.920195 (E_RNA) where: Base-Base interactions energy: -492.570 where: short stacking energy: -192.815 Base-Backbone interact. energy: -0.535 local terms energy: -228.814759 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -718.284838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.284838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.284838 (E_RNA) where: Base-Base interactions energy: -516.868 where: short stacking energy: -215.150 Base-Backbone interact. energy: 0.007 local terms energy: -201.423921 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -711.168910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.168910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.168910 (E_RNA) where: Base-Base interactions energy: -481.863 where: short stacking energy: -197.247 Base-Backbone interact. energy: 0.665 local terms energy: -229.971000 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -64.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -648.142115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.142115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.142115 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -187.895 Base-Backbone interact. energy: -0.332 local terms energy: -199.696136 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -225.536209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.536209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.536209 (E_RNA) where: Base-Base interactions energy: -78.023 where: short stacking energy: -78.018 Base-Backbone interact. energy: 1.979 local terms energy: -149.493016 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -917.083356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.083356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.083356 (E_RNA) where: Base-Base interactions energy: -639.408 where: short stacking energy: -281.656 Base-Backbone interact. energy: -0.092 local terms energy: -277.583425 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -83.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -906.555434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.555434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.555434 (E_RNA) where: Base-Base interactions energy: -641.352 where: short stacking energy: -276.189 Base-Backbone interact. energy: -1.303 local terms energy: -263.900749 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -85.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -889.336536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.336536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.336536 (E_RNA) where: Base-Base interactions energy: -614.981 where: short stacking energy: -262.061 Base-Backbone interact. energy: -0.540 local terms energy: -273.815573 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -82.534 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: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -861.199680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.199680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.199680 (E_RNA) where: Base-Base interactions energy: -625.907 where: short stacking energy: -265.317 Base-Backbone interact. energy: -0.364 local terms energy: -234.929361 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -78.064 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -753.313280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.313280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.313280 (E_RNA) where: Base-Base interactions energy: -521.562 where: short stacking energy: -219.423 Base-Backbone interact. energy: -0.469 local terms energy: -231.282165 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -59.782 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -747.077955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.077955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.077955 (E_RNA) where: Base-Base interactions energy: -518.540 where: short stacking energy: -218.892 Base-Backbone interact. energy: -0.149 local terms energy: -228.388680 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -70.202 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: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -733.799526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.799526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.799526 (E_RNA) where: Base-Base interactions energy: -513.555 where: short stacking energy: -215.271 Base-Backbone interact. energy: -0.570 local terms energy: -219.674726 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -680.618099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.618099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.618099 (E_RNA) where: Base-Base interactions energy: -473.947 where: short stacking energy: -207.068 Base-Backbone interact. energy: -0.328 local terms energy: -206.342842 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -653.971352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.971352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.971352 (E_RNA) where: Base-Base interactions energy: -454.942 where: short stacking energy: -196.457 Base-Backbone interact. energy: 0.510 local terms energy: -199.539617 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -195.328798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.328798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.328798 (E_RNA) where: Base-Base interactions energy: -48.760 where: short stacking energy: -47.897 Base-Backbone interact. energy: -0.470 local terms energy: -146.098309 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: 0.913 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -907.835119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.835119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.835119 (E_RNA) where: Base-Base interactions energy: -625.843 where: short stacking energy: -262.751 Base-Backbone interact. energy: -0.330 local terms energy: -281.661875 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -58.912 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -80.775 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: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -901.465940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.465940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.465940 (E_RNA) where: Base-Base interactions energy: -631.512 where: short stacking energy: -276.198 Base-Backbone interact. energy: -0.830 local terms energy: -269.123995 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -83.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -884.506240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.506240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.506240 (E_RNA) where: Base-Base interactions energy: -625.172 where: short stacking energy: -271.201 Base-Backbone interact. energy: -0.137 local terms energy: -259.197199 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -83.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -856.548299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.548299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.548299 (E_RNA) where: Base-Base interactions energy: -605.700 where: short stacking energy: -238.390 Base-Backbone interact. energy: 1.398 local terms energy: -252.246509 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -772.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.949045 (E_RNA) where: Base-Base interactions energy: -528.822 where: short stacking energy: -234.081 Base-Backbone interact. energy: -0.065 local terms energy: -244.062286 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -72.416 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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -742.968667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.968667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.968667 (E_RNA) where: Base-Base interactions energy: -524.990 where: short stacking energy: -206.281 Base-Backbone interact. energy: -0.980 local terms energy: -216.998557 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -56.015 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -692.127650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.127650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.127650 (E_RNA) where: Base-Base interactions energy: -482.741 where: short stacking energy: -201.015 Base-Backbone interact. energy: -0.739 local terms energy: -208.647255 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -693.121590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.121590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.121590 (E_RNA) where: Base-Base interactions energy: -486.484 where: short stacking energy: -199.892 Base-Backbone interact. energy: -0.927 local terms energy: -205.710738 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -682.004785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.004785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.004785 (E_RNA) where: Base-Base interactions energy: -471.712 where: short stacking energy: -189.308 Base-Backbone interact. energy: -0.441 local terms energy: -209.851934 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -197.173378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.173378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.173378 (E_RNA) where: Base-Base interactions energy: -67.446 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.568 local terms energy: -129.159496 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: 7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -914.765165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.765165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.765165 (E_RNA) where: Base-Base interactions energy: -626.788 where: short stacking energy: -273.462 Base-Backbone interact. energy: 0.759 local terms energy: -288.735881 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -85.423 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: 454 Temperature: 0.950000 Total energy: -878.674066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.674066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.674066 (E_RNA) where: Base-Base interactions energy: -614.200 where: short stacking energy: -257.258 Base-Backbone interact. energy: -0.931 local terms energy: -263.543368 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -878.858785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.858785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.858785 (E_RNA) where: Base-Base interactions energy: -619.779 where: short stacking energy: -263.505 Base-Backbone interact. energy: 0.180 local terms energy: -259.259784 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -76.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -866.999998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.999998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.999998 (E_RNA) where: Base-Base interactions energy: -608.677 where: short stacking energy: -269.921 Base-Backbone interact. energy: -0.634 local terms energy: -257.689038 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -82.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -759.116149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.116149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.116149 (E_RNA) where: Base-Base interactions energy: -530.092 where: short stacking energy: -220.861 Base-Backbone interact. energy: 0.373 local terms energy: -229.397018 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -59.331 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -750.680514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.680514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.680514 (E_RNA) where: Base-Base interactions energy: -523.437 where: short stacking energy: -222.443 Base-Backbone interact. energy: -1.804 local terms energy: -225.439835 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -65.105 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -711.618119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.618119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.618119 (E_RNA) where: Base-Base interactions energy: -493.211 where: short stacking energy: -207.988 Base-Backbone interact. energy: -0.249 local terms energy: -218.157942 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -695.197915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.197915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.197915 (E_RNA) where: Base-Base interactions energy: -478.319 where: short stacking energy: -198.716 Base-Backbone interact. energy: -0.482 local terms energy: -216.396774 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -57.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -662.036390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.036390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.036390 (E_RNA) where: Base-Base interactions energy: -456.293 where: short stacking energy: -195.239 Base-Backbone interact. energy: -0.427 local terms energy: -205.316028 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -45.751 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -222.436286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.436286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.436286 (E_RNA) where: Base-Base interactions energy: -100.124 where: short stacking energy: -73.509 Base-Backbone interact. energy: 1.816 local terms energy: -124.128678 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: 3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -916.848847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.848847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.848847 (E_RNA) where: Base-Base interactions energy: -631.250 where: short stacking energy: -270.648 Base-Backbone interact. energy: 0.962 local terms energy: -286.561094 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -84.214 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: 455 Temperature: 0.950000 Total energy: -896.221077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.221077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.221077 (E_RNA) where: Base-Base interactions energy: -624.878 where: short stacking energy: -266.187 Base-Backbone interact. energy: 0.469 local terms energy: -271.811896 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -880.966399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.966399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.966399 (E_RNA) where: Base-Base interactions energy: -626.897 where: short stacking energy: -257.553 Base-Backbone interact. energy: -0.401 local terms energy: -253.667951 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -77.209 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -852.086473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.086473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.086473 (E_RNA) where: Base-Base interactions energy: -605.903 where: short stacking energy: -248.359 Base-Backbone interact. energy: -0.341 local terms energy: -245.842356 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -71.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -770.486772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.486772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.486772 (E_RNA) where: Base-Base interactions energy: -539.296 where: short stacking energy: -231.175 Base-Backbone interact. energy: -0.914 local terms energy: -230.276895 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -729.559187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.559187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.559187 (E_RNA) where: Base-Base interactions energy: -515.561 where: short stacking energy: -228.348 Base-Backbone interact. energy: -0.142 local terms energy: -213.856962 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -745.320791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.320791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.320791 (E_RNA) where: Base-Base interactions energy: -507.592 where: short stacking energy: -213.354 Base-Backbone interact. energy: 3.209 local terms energy: -240.937925 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -680.573630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.573630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.573630 (E_RNA) where: Base-Base interactions energy: -486.193 where: short stacking energy: -211.963 Base-Backbone interact. energy: -1.200 local terms energy: -193.180085 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -57.224 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -673.474751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.474751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.474751 (E_RNA) where: Base-Base interactions energy: -489.675 where: short stacking energy: -198.802 Base-Backbone interact. energy: -0.960 local terms energy: -182.838874 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -197.786090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.786090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.786090 (E_RNA) where: Base-Base interactions energy: -65.809 where: short stacking energy: -63.069 Base-Backbone interact. energy: -0.673 local terms energy: -131.304588 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -908.238500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.238500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.238500 (E_RNA) where: Base-Base interactions energy: -642.287 where: short stacking energy: -275.368 Base-Backbone interact. energy: -1.401 local terms energy: -264.551127 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -79.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -893.375199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.375199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.375199 (E_RNA) where: Base-Base interactions energy: -632.867 where: short stacking energy: -270.348 Base-Backbone interact. energy: -0.071 local terms energy: -260.437113 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -76.382 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: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -884.079433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.079433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.079433 (E_RNA) where: Base-Base interactions energy: -621.008 where: short stacking energy: -271.809 Base-Backbone interact. energy: -0.117 local terms energy: -262.954549 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -83.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -837.538259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.538259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.538259 (E_RNA) where: Base-Base interactions energy: -601.263 where: short stacking energy: -247.186 Base-Backbone interact. energy: 3.789 local terms energy: -240.063970 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -67.061 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: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -755.369769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.369769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.369769 (E_RNA) where: Base-Base interactions energy: -519.507 where: short stacking energy: -214.994 Base-Backbone interact. energy: -1.169 local terms energy: -234.693339 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -743.327206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.327206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.327206 (E_RNA) where: Base-Base interactions energy: -501.630 where: short stacking energy: -232.255 Base-Backbone interact. energy: -0.336 local terms energy: -241.361426 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -69.144 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: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -739.123784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.123784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.123784 (E_RNA) where: Base-Base interactions energy: -507.667 where: short stacking energy: -214.430 Base-Backbone interact. energy: -0.040 local terms energy: -231.416456 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -68.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -706.018036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.018036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.018036 (E_RNA) where: Base-Base interactions energy: -480.347 where: short stacking energy: -198.680 Base-Backbone interact. energy: -0.437 local terms energy: -225.234551 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -674.723465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.723465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.723465 (E_RNA) where: Base-Base interactions energy: -473.367 where: short stacking energy: -200.391 Base-Backbone interact. energy: 1.347 local terms energy: -202.703703 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -212.280536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.280536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.280536 (E_RNA) where: Base-Base interactions energy: -82.245 where: short stacking energy: -59.424 Base-Backbone interact. energy: 2.397 local terms energy: -132.433158 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: 5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -915.213329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.213329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.213329 (E_RNA) where: Base-Base interactions energy: -637.240 where: short stacking energy: -273.036 Base-Backbone interact. energy: -0.040 local terms energy: -277.933613 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -86.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -896.541518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.541518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.541518 (E_RNA) where: Base-Base interactions energy: -639.485 where: short stacking energy: -265.281 Base-Backbone interact. energy: 0.790 local terms energy: -257.846404 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -76.084 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: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -885.214251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.214251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.214251 (E_RNA) where: Base-Base interactions energy: -617.532 where: short stacking energy: -263.611 Base-Backbone interact. energy: -0.074 local terms energy: -267.608303 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -84.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -846.565080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.565080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.565080 (E_RNA) where: Base-Base interactions energy: -596.800 where: short stacking energy: -241.309 Base-Backbone interact. energy: -0.781 local terms energy: -248.983779 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -73.026 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -744.687761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.687761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.687761 (E_RNA) where: Base-Base interactions energy: -513.872 where: short stacking energy: -219.127 Base-Backbone interact. energy: -0.083 local terms energy: -230.733130 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -57.835 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: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -747.770691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.770691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.770691 (E_RNA) where: Base-Base interactions energy: -515.275 where: short stacking energy: -226.748 Base-Backbone interact. energy: -0.389 local terms energy: -232.107306 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -69.788 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -718.092740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.092740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.092740 (E_RNA) where: Base-Base interactions energy: -483.049 where: short stacking energy: -207.873 Base-Backbone interact. energy: -0.250 local terms energy: -234.794257 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -66.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -705.743120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.743120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.743120 (E_RNA) where: Base-Base interactions energy: -497.215 where: short stacking energy: -201.467 Base-Backbone interact. energy: -1.194 local terms energy: -207.334004 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -657.962260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.962260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.962260 (E_RNA) where: Base-Base interactions energy: -457.750 where: short stacking energy: -192.488 Base-Backbone interact. energy: 1.840 local terms energy: -202.052516 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -55.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -222.161415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.161415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.161415 (E_RNA) where: Base-Base interactions energy: -94.672 where: short stacking energy: -53.593 Base-Backbone interact. energy: -2.050 local terms energy: -125.439122 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: 6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -903.896190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.896190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.896190 (E_RNA) where: Base-Base interactions energy: -625.832 where: short stacking energy: -256.147 Base-Backbone interact. energy: 0.199 local terms energy: -278.262963 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -79.239 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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -903.047077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.047077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.047077 (E_RNA) where: Base-Base interactions energy: -641.371 where: short stacking energy: -266.944 Base-Backbone interact. energy: -0.009 local terms energy: -261.667735 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -79.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -876.652537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.652537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.652537 (E_RNA) where: Base-Base interactions energy: -611.090 where: short stacking energy: -271.122 Base-Backbone interact. energy: 0.889 local terms energy: -266.451730 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -83.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -846.889935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.889935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.889935 (E_RNA) where: Base-Base interactions energy: -596.927 where: short stacking energy: -256.063 Base-Backbone interact. energy: -0.639 local terms energy: -249.323905 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -77.471 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: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -768.297091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.297091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.297091 (E_RNA) where: Base-Base interactions energy: -533.949 where: short stacking energy: -227.549 Base-Backbone interact. energy: -0.632 local terms energy: -233.716121 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -718.290461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.290461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.290461 (E_RNA) where: Base-Base interactions energy: -500.172 where: short stacking energy: -202.658 Base-Backbone interact. energy: -1.269 local terms energy: -216.849298 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -56.364 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: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -720.483166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.483166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.483166 (E_RNA) where: Base-Base interactions energy: -502.652 where: short stacking energy: -212.904 Base-Backbone interact. energy: -0.039 local terms energy: -217.792184 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -60.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -700.626393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.626393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.626393 (E_RNA) where: Base-Base interactions energy: -487.668 where: short stacking energy: -207.639 Base-Backbone interact. energy: -0.239 local terms energy: -212.719855 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -707.842618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.842618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.842618 (E_RNA) where: Base-Base interactions energy: -494.344 where: short stacking energy: -205.623 Base-Backbone interact. energy: -0.133 local terms energy: -213.364785 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -228.976796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.976796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.976796 (E_RNA) where: Base-Base interactions energy: -71.400 where: short stacking energy: -50.990 Base-Backbone interact. energy: 0.793 local terms energy: -158.369523 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -904.054261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.054261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.054261 (E_RNA) where: Base-Base interactions energy: -639.290 where: short stacking energy: -264.222 Base-Backbone interact. energy: -0.305 local terms energy: -264.460040 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -74.455 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -907.396522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.396522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.396522 (E_RNA) where: Base-Base interactions energy: -647.915 where: short stacking energy: -281.776 Base-Backbone interact. energy: -0.005 local terms energy: -259.476465 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -84.750 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -880.888993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.888993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.888993 (E_RNA) where: Base-Base interactions energy: -615.344 where: short stacking energy: -266.448 Base-Backbone interact. energy: -0.068 local terms energy: -265.476813 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -85.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -856.064672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.064672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.064672 (E_RNA) where: Base-Base interactions energy: -618.768 where: short stacking energy: -261.984 Base-Backbone interact. energy: -0.529 local terms energy: -236.767769 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -83.191 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -752.365033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.365033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.365033 (E_RNA) where: Base-Base interactions energy: -527.401 where: short stacking energy: -225.396 Base-Backbone interact. energy: -0.890 local terms energy: -224.073777 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -66.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -739.755942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.755942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.755942 (E_RNA) where: Base-Base interactions energy: -503.069 where: short stacking energy: -229.737 Base-Backbone interact. energy: -0.011 local terms energy: -236.675865 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -715.084066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.084066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.084066 (E_RNA) where: Base-Base interactions energy: -500.542 where: short stacking energy: -209.357 Base-Backbone interact. energy: 0.738 local terms energy: -215.279876 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -711.821133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.821133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.821133 (E_RNA) where: Base-Base interactions energy: -492.534 where: short stacking energy: -202.925 Base-Backbone interact. energy: -1.432 local terms energy: -217.855297 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -682.745076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.745076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.745076 (E_RNA) where: Base-Base interactions energy: -482.326 where: short stacking energy: -205.071 Base-Backbone interact. energy: -0.335 local terms energy: -200.084278 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -213.167527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.167527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.167527 (E_RNA) where: Base-Base interactions energy: -77.749 where: short stacking energy: -67.164 Base-Backbone interact. energy: 0.558 local terms energy: -135.976504 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -914.386372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.386372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.386372 (E_RNA) where: Base-Base interactions energy: -651.376 where: short stacking energy: -279.219 Base-Backbone interact. energy: 0.348 local terms energy: -263.358498 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -925.252739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.252739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.252739 (E_RNA) where: Base-Base interactions energy: -643.086 where: short stacking energy: -279.431 Base-Backbone interact. energy: -0.011 local terms energy: -282.155555 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -82.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -864.683976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.683976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.683976 (E_RNA) where: Base-Base interactions energy: -611.396 where: short stacking energy: -252.241 Base-Backbone interact. energy: -0.328 local terms energy: -252.960062 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -77.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -843.788820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.788820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.788820 (E_RNA) where: Base-Base interactions energy: -602.616 where: short stacking energy: -249.689 Base-Backbone interact. energy: -0.104 local terms energy: -241.068434 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -74.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -741.630076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.630076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.630076 (E_RNA) where: Base-Base interactions energy: -514.687 where: short stacking energy: -220.895 Base-Backbone interact. energy: -0.302 local terms energy: -226.641122 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -734.888816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.888816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.888816 (E_RNA) where: Base-Base interactions energy: -515.510 where: short stacking energy: -215.055 Base-Backbone interact. energy: -0.265 local terms energy: -219.114440 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -61.584 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: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -742.597940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.597940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.597940 (E_RNA) where: Base-Base interactions energy: -510.304 where: short stacking energy: -203.945 Base-Backbone interact. energy: -0.248 local terms energy: -232.045199 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -66.013 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: 460 Temperature: 1.250000 Total energy: -717.460090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.460090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.460090 (E_RNA) where: Base-Base interactions energy: -499.610 where: short stacking energy: -208.808 Base-Backbone interact. energy: -1.509 local terms energy: -216.341688 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -678.976662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.976662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.976662 (E_RNA) where: Base-Base interactions energy: -492.489 where: short stacking energy: -195.754 Base-Backbone interact. energy: -0.289 local terms energy: -186.198574 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -51.131 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: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -203.227810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.227810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.227810 (E_RNA) where: Base-Base interactions energy: -79.024 where: short stacking energy: -55.064 Base-Backbone interact. energy: -1.444 local terms energy: -122.759936 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: 9.230 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -917.169736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.169736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.169736 (E_RNA) where: Base-Base interactions energy: -631.350 where: short stacking energy: -278.633 Base-Backbone interact. energy: -0.034 local terms energy: -285.786129 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -82.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -891.503502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.503502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.503502 (E_RNA) where: Base-Base interactions energy: -618.946 where: short stacking energy: -255.308 Base-Backbone interact. energy: -0.819 local terms energy: -271.737814 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -74.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -884.304736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.304736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.304736 (E_RNA) where: Base-Base interactions energy: -624.390 where: short stacking energy: -260.436 Base-Backbone interact. energy: -0.058 local terms energy: -259.856078 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -859.688414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.688414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.688414 (E_RNA) where: Base-Base interactions energy: -602.213 where: short stacking energy: -252.192 Base-Backbone interact. energy: -0.309 local terms energy: -257.166522 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -78.316 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: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -748.088558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.088558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.088558 (E_RNA) where: Base-Base interactions energy: -514.142 where: short stacking energy: -224.452 Base-Backbone interact. energy: -0.276 local terms energy: -233.671104 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -65.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -726.311944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.311944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.311944 (E_RNA) where: Base-Base interactions energy: -497.773 where: short stacking energy: -210.970 Base-Backbone interact. energy: -1.146 local terms energy: -227.392917 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -735.321532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.321532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.321532 (E_RNA) where: Base-Base interactions energy: -503.466 where: short stacking energy: -210.421 Base-Backbone interact. energy: -1.222 local terms energy: -230.632792 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -697.249869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.249869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.249869 (E_RNA) where: Base-Base interactions energy: -484.419 where: short stacking energy: -188.764 Base-Backbone interact. energy: -0.882 local terms energy: -211.949281 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -56.826 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: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -674.584611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.584611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.584611 (E_RNA) where: Base-Base interactions energy: -471.001 where: short stacking energy: -193.166 Base-Backbone interact. energy: -0.131 local terms energy: -203.452531 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -196.341163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.341163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.341163 (E_RNA) where: Base-Base interactions energy: -72.813 where: short stacking energy: -54.143 Base-Backbone interact. energy: -0.002 local terms energy: -123.525502 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: 10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -915.584756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.584756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.584756 (E_RNA) where: Base-Base interactions energy: -641.474 where: short stacking energy: -280.529 Base-Backbone interact. energy: -0.010 local terms energy: -274.101033 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -89.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -890.844902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.844902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.844902 (E_RNA) where: Base-Base interactions energy: -618.995 where: short stacking energy: -265.359 Base-Backbone interact. energy: -0.770 local terms energy: -271.079594 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -882.036000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.036000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.036000 (E_RNA) where: Base-Base interactions energy: -614.109 where: short stacking energy: -261.192 Base-Backbone interact. energy: 0.332 local terms energy: -268.258240 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -80.600 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -838.358363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.358363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.358363 (E_RNA) where: Base-Base interactions energy: -594.424 where: short stacking energy: -237.249 Base-Backbone interact. energy: -0.315 local terms energy: -243.619415 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -74.755 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: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -762.457625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.457625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.457625 (E_RNA) where: Base-Base interactions energy: -520.536 where: short stacking energy: -222.694 Base-Backbone interact. energy: -0.365 local terms energy: -241.556843 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -729.998542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.998542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.998542 (E_RNA) where: Base-Base interactions energy: -507.562 where: short stacking energy: -219.053 Base-Backbone interact. energy: 0.856 local terms energy: -223.292747 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -64.325 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -735.144198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.144198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.144198 (E_RNA) where: Base-Base interactions energy: -506.110 where: short stacking energy: -215.410 Base-Backbone interact. energy: -0.219 local terms energy: -228.815681 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -693.558104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.558104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.558104 (E_RNA) where: Base-Base interactions energy: -488.062 where: short stacking energy: -202.692 Base-Backbone interact. energy: 0.514 local terms energy: -206.009887 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -52.968 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: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -665.630408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.630408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.630408 (E_RNA) where: Base-Base interactions energy: -475.432 where: short stacking energy: -196.361 Base-Backbone interact. energy: 1.041 local terms energy: -191.239683 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -214.196600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.196600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.196600 (E_RNA) where: Base-Base interactions energy: -74.651 where: short stacking energy: -49.325 Base-Backbone interact. energy: -0.038 local terms energy: -139.507906 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -26.465 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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -914.776388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.776388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.776388 (E_RNA) where: Base-Base interactions energy: -633.602 where: short stacking energy: -273.166 Base-Backbone interact. energy: -0.095 local terms energy: -281.078819 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -86.576 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: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -892.444684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.444684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.444684 (E_RNA) where: Base-Base interactions energy: -621.086 where: short stacking energy: -273.289 Base-Backbone interact. energy: 0.487 local terms energy: -271.845972 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -84.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -893.796970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.796970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.796970 (E_RNA) where: Base-Base interactions energy: -619.680 where: short stacking energy: -256.842 Base-Backbone interact. energy: 0.028 local terms energy: -274.145260 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -82.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -846.161207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.161207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.161207 (E_RNA) where: Base-Base interactions energy: -594.548 where: short stacking energy: -249.153 Base-Backbone interact. energy: -0.371 local terms energy: -251.241779 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -74.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -753.042690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.042690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.042690 (E_RNA) where: Base-Base interactions energy: -520.348 where: short stacking energy: -226.449 Base-Backbone interact. energy: -0.623 local terms energy: -232.071936 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -67.207 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -739.317869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.317869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.317869 (E_RNA) where: Base-Base interactions energy: -526.976 where: short stacking energy: -216.005 Base-Backbone interact. energy: -0.460 local terms energy: -211.881835 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -57.612 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: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -713.391414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.391414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.391414 (E_RNA) where: Base-Base interactions energy: -500.065 where: short stacking energy: -203.901 Base-Backbone interact. energy: -0.372 local terms energy: -212.954125 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -53.482 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: 463 Temperature: 1.250000 Total energy: -707.606570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.606570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.606570 (E_RNA) where: Base-Base interactions energy: -499.012 where: short stacking energy: -201.084 Base-Backbone interact. energy: -0.907 local terms energy: -207.687568 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -680.483888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.483888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.483888 (E_RNA) where: Base-Base interactions energy: -489.907 where: short stacking energy: -189.109 Base-Backbone interact. energy: 1.231 local terms energy: -191.808829 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -207.668320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.668320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.668320 (E_RNA) where: Base-Base interactions energy: -62.910 where: short stacking energy: -45.809 Base-Backbone interact. energy: -1.978 local terms energy: -142.780431 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: 6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -914.816146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.816146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.816146 (E_RNA) where: Base-Base interactions energy: -642.943 where: short stacking energy: -276.392 Base-Backbone interact. energy: -0.052 local terms energy: -271.820816 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -87.952 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -886.308166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.308166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.308166 (E_RNA) where: Base-Base interactions energy: -607.591 where: short stacking energy: -257.596 Base-Backbone interact. energy: -0.134 local terms energy: -278.583115 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -81.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -879.199992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.199992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.199992 (E_RNA) where: Base-Base interactions energy: -620.732 where: short stacking energy: -264.339 Base-Backbone interact. energy: -0.331 local terms energy: -258.136519 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -81.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -846.591808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.591808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.591808 (E_RNA) where: Base-Base interactions energy: -596.448 where: short stacking energy: -254.558 Base-Backbone interact. energy: -0.612 local terms energy: -249.532299 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -81.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -739.182677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.182677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.182677 (E_RNA) where: Base-Base interactions energy: -519.735 where: short stacking energy: -224.072 Base-Backbone interact. energy: -0.005 local terms energy: -219.442964 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -59.506 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: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -748.075334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.075334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.075334 (E_RNA) where: Base-Base interactions energy: -523.654 where: short stacking energy: -225.336 Base-Backbone interact. energy: 1.160 local terms energy: -225.581038 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -66.601 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -716.641576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.641576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.641576 (E_RNA) where: Base-Base interactions energy: -496.493 where: short stacking energy: -204.624 Base-Backbone interact. energy: -0.438 local terms energy: -219.710562 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -704.971744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.971744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.971744 (E_RNA) where: Base-Base interactions energy: -490.725 where: short stacking energy: -215.887 Base-Backbone interact. energy: -0.586 local terms energy: -213.660123 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -62.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -661.200787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.200787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.200787 (E_RNA) where: Base-Base interactions energy: -468.917 where: short stacking energy: -181.387 Base-Backbone interact. energy: -1.407 local terms energy: -190.877044 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.776 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -203.684244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.684244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.684244 (E_RNA) where: Base-Base interactions energy: -65.133 where: short stacking energy: -44.375 Base-Backbone interact. energy: -0.440 local terms energy: -138.111712 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: 6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -917.996121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.996121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.996121 (E_RNA) where: Base-Base interactions energy: -646.667 where: short stacking energy: -292.184 Base-Backbone interact. energy: -0.090 local terms energy: -271.239589 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -86.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -909.878687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.878687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.878687 (E_RNA) where: Base-Base interactions energy: -638.638 where: short stacking energy: -278.444 Base-Backbone interact. energy: 0.408 local terms energy: -271.648205 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -83.207 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -879.059447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.059447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.059447 (E_RNA) where: Base-Base interactions energy: -598.696 where: short stacking energy: -246.081 Base-Backbone interact. energy: -0.253 local terms energy: -280.110669 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -80.222 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: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -848.967408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.967408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.967408 (E_RNA) where: Base-Base interactions energy: -598.050 where: short stacking energy: -250.417 Base-Backbone interact. energy: -0.027 local terms energy: -250.890172 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -72.194 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: 465 Temperature: 1.100000 Total energy: -758.715761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.715761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.715761 (E_RNA) where: Base-Base interactions energy: -506.943 where: short stacking energy: -209.971 Base-Backbone interact. energy: 0.376 local terms energy: -252.148759 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -60.146 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -742.457410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.457410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.457410 (E_RNA) where: Base-Base interactions energy: -519.139 where: short stacking energy: -210.361 Base-Backbone interact. energy: -0.148 local terms energy: -223.170631 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -58.121 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -709.614364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.614364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.614364 (E_RNA) where: Base-Base interactions energy: -492.791 where: short stacking energy: -205.508 Base-Backbone interact. energy: -1.885 local terms energy: -214.938333 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -694.120579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.120579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.120579 (E_RNA) where: Base-Base interactions energy: -481.451 where: short stacking energy: -202.312 Base-Backbone interact. energy: 0.306 local terms energy: -212.975476 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -676.468837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.468837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.468837 (E_RNA) where: Base-Base interactions energy: -466.468 where: short stacking energy: -183.967 Base-Backbone interact. energy: -1.330 local terms energy: -208.670803 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -224.464066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.464066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.464066 (E_RNA) where: Base-Base interactions energy: -78.327 where: short stacking energy: -75.850 Base-Backbone interact. energy: 0.370 local terms energy: -146.506676 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -923.419328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.419328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.419328 (E_RNA) where: Base-Base interactions energy: -629.884 where: short stacking energy: -279.411 Base-Backbone interact. energy: -0.010 local terms energy: -293.525406 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -90.859 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: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -905.185995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.185995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.185995 (E_RNA) where: Base-Base interactions energy: -631.658 where: short stacking energy: -267.284 Base-Backbone interact. energy: -0.009 local terms energy: -273.518965 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -853.067874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.067874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.067874 (E_RNA) where: Base-Base interactions energy: -588.924 where: short stacking energy: -235.429 Base-Backbone interact. energy: -0.057 local terms energy: -264.087680 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -75.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -857.513110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.513110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.513110 (E_RNA) where: Base-Base interactions energy: -612.038 where: short stacking energy: -256.086 Base-Backbone interact. energy: -0.893 local terms energy: -244.581486 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -75.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -768.024514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.024514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.024514 (E_RNA) where: Base-Base interactions energy: -547.471 where: short stacking energy: -232.950 Base-Backbone interact. energy: -0.575 local terms energy: -219.979164 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -60.422 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: 466 Temperature: 1.150000 Total energy: -742.982069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.982069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.982069 (E_RNA) where: Base-Base interactions energy: -509.721 where: short stacking energy: -217.997 Base-Backbone interact. energy: -0.327 local terms energy: -232.933768 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -700.188042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.188042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.188042 (E_RNA) where: Base-Base interactions energy: -487.370 where: short stacking energy: -199.256 Base-Backbone interact. energy: -0.985 local terms energy: -211.833764 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -703.635326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.635326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.635326 (E_RNA) where: Base-Base interactions energy: -498.349 where: short stacking energy: -196.877 Base-Backbone interact. energy: -0.538 local terms energy: -204.748297 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -52.359 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: 466 Temperature: 1.300000 Total energy: -690.794872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.794872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.794872 (E_RNA) where: Base-Base interactions energy: -483.767 where: short stacking energy: -190.587 Base-Backbone interact. energy: -0.487 local terms energy: -206.540522 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -189.067541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.067541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.067541 (E_RNA) where: Base-Base interactions energy: -42.409 where: short stacking energy: -34.902 Base-Backbone interact. energy: -1.004 local terms energy: -145.654147 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: 2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -915.028171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.028171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.028171 (E_RNA) where: Base-Base interactions energy: -651.940 where: short stacking energy: -274.056 Base-Backbone interact. energy: 1.632 local terms energy: -264.720136 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -899.671002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.671002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.671002 (E_RNA) where: Base-Base interactions energy: -622.078 where: short stacking energy: -258.698 Base-Backbone interact. energy: -0.400 local terms energy: -277.192935 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -77.452 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: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -860.138419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.138419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.138419 (E_RNA) where: Base-Base interactions energy: -606.612 where: short stacking energy: -249.576 Base-Backbone interact. energy: 1.841 local terms energy: -255.367366 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -80.395 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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -835.050818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.050818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.050818 (E_RNA) where: Base-Base interactions energy: -589.996 where: short stacking energy: -239.680 Base-Backbone interact. energy: 1.271 local terms energy: -246.325392 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -763.851353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.851353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.851353 (E_RNA) where: Base-Base interactions energy: -517.531 where: short stacking energy: -222.985 Base-Backbone interact. energy: -0.403 local terms energy: -245.916990 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -75.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -729.724332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.724332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.724332 (E_RNA) where: Base-Base interactions energy: -498.863 where: short stacking energy: -200.691 Base-Backbone interact. energy: -0.132 local terms energy: -230.729471 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -692.586048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.586048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.586048 (E_RNA) where: Base-Base interactions energy: -469.468 where: short stacking energy: -187.157 Base-Backbone interact. energy: -0.809 local terms energy: -222.308736 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -697.109900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.109900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.109900 (E_RNA) where: Base-Base interactions energy: -495.605 where: short stacking energy: -199.232 Base-Backbone interact. energy: -0.937 local terms energy: -200.566993 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -647.521592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.521592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.521592 (E_RNA) where: Base-Base interactions energy: -447.895 where: short stacking energy: -182.209 Base-Backbone interact. energy: -0.635 local terms energy: -198.991569 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -204.535237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.535237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.535237 (E_RNA) where: Base-Base interactions energy: -61.224 where: short stacking energy: -54.574 Base-Backbone interact. energy: 1.618 local terms energy: -144.929475 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: 0.434 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: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -933.251940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.251940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.251940 (E_RNA) where: Base-Base interactions energy: -642.572 where: short stacking energy: -287.647 Base-Backbone interact. energy: -0.679 local terms energy: -290.001192 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -89.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -910.828781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.828781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.828781 (E_RNA) where: Base-Base interactions energy: -620.892 where: short stacking energy: -261.629 Base-Backbone interact. energy: 1.238 local terms energy: -291.174589 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -84.144 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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -868.299581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.299581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.299581 (E_RNA) where: Base-Base interactions energy: -608.515 where: short stacking energy: -255.066 Base-Backbone interact. energy: -0.489 local terms energy: -259.295864 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -74.280 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -854.075142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.075142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.075142 (E_RNA) where: Base-Base interactions energy: -599.599 where: short stacking energy: -251.865 Base-Backbone interact. energy: -0.616 local terms energy: -253.859892 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -73.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -771.353654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.353654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.353654 (E_RNA) where: Base-Base interactions energy: -538.571 where: short stacking energy: -220.633 Base-Backbone interact. energy: 0.247 local terms energy: -233.029576 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -733.377333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.377333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.377333 (E_RNA) where: Base-Base interactions energy: -502.933 where: short stacking energy: -207.068 Base-Backbone interact. energy: -0.796 local terms energy: -229.648222 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -743.257218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.257218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.257218 (E_RNA) where: Base-Base interactions energy: -507.595 where: short stacking energy: -208.123 Base-Backbone interact. energy: -0.175 local terms energy: -235.487498 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -64.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -645.572010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.572010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.572010 (E_RNA) where: Base-Base interactions energy: -447.280 where: short stacking energy: -183.950 Base-Backbone interact. energy: -0.455 local terms energy: -197.836658 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -670.140319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.140319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.140319 (E_RNA) where: Base-Base interactions energy: -462.218 where: short stacking energy: -187.564 Base-Backbone interact. energy: -0.350 local terms energy: -207.571981 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -196.031509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.031509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.031509 (E_RNA) where: Base-Base interactions energy: -67.719 where: short stacking energy: -57.190 Base-Backbone interact. energy: -0.773 local terms energy: -127.540019 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: 2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -921.256383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.256383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.256383 (E_RNA) where: Base-Base interactions energy: -647.301 where: short stacking energy: -276.917 Base-Backbone interact. energy: -0.047 local terms energy: -273.907885 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -84.046 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: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -905.764422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.764422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.764422 (E_RNA) where: Base-Base interactions energy: -634.049 where: short stacking energy: -274.570 Base-Backbone interact. energy: -0.074 local terms energy: -271.641803 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -85.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -870.849921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.849921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.849921 (E_RNA) where: Base-Base interactions energy: -627.375 where: short stacking energy: -270.854 Base-Backbone interact. energy: -0.023 local terms energy: -243.451926 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -80.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -861.227291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.227291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.227291 (E_RNA) where: Base-Base interactions energy: -603.885 where: short stacking energy: -262.182 Base-Backbone interact. energy: -0.033 local terms energy: -257.308938 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -734.775159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.775159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.775159 (E_RNA) where: Base-Base interactions energy: -501.249 where: short stacking energy: -205.850 Base-Backbone interact. energy: -1.084 local terms energy: -232.442880 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -738.108608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.108608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.108608 (E_RNA) where: Base-Base interactions energy: -509.293 where: short stacking energy: -219.258 Base-Backbone interact. energy: 0.151 local terms energy: -228.966953 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -64.577 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -714.219244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.219244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.219244 (E_RNA) where: Base-Base interactions energy: -495.552 where: short stacking energy: -210.029 Base-Backbone interact. energy: -0.685 local terms energy: -217.982181 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -57.037 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -671.784126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.784126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.784126 (E_RNA) where: Base-Base interactions energy: -459.996 where: short stacking energy: -192.033 Base-Backbone interact. energy: 0.766 local terms energy: -212.554481 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -57.097 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: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -587.825118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825118 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -159.912 Base-Backbone interact. energy: 0.151 local terms energy: -185.073853 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -204.820653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.820653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.820653 (E_RNA) where: Base-Base interactions energy: -85.082 where: short stacking energy: -64.798 Base-Backbone interact. energy: -0.763 local terms energy: -118.975519 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: 3.513 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -921.564321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.564321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.564321 (E_RNA) where: Base-Base interactions energy: -648.633 where: short stacking energy: -285.900 Base-Backbone interact. energy: 0.130 local terms energy: -273.061819 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -89.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -892.110521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.110521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.110521 (E_RNA) where: Base-Base interactions energy: -624.805 where: short stacking energy: -263.471 Base-Backbone interact. energy: -1.351 local terms energy: -265.955327 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -76.593 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -863.565666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.565666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.565666 (E_RNA) where: Base-Base interactions energy: -601.228 where: short stacking energy: -250.920 Base-Backbone interact. energy: -0.100 local terms energy: -262.237910 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -73.893 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: 470 Temperature: 1.050000 Total energy: -852.133736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.133736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.133736 (E_RNA) where: Base-Base interactions energy: -598.368 where: short stacking energy: -245.609 Base-Backbone interact. energy: 0.219 local terms energy: -253.983884 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -72.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -746.098984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.098984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.098984 (E_RNA) where: Base-Base interactions energy: -517.400 where: short stacking energy: -223.634 Base-Backbone interact. energy: -0.819 local terms energy: -227.880093 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -737.053286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.053286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.053286 (E_RNA) where: Base-Base interactions energy: -507.828 where: short stacking energy: -209.233 Base-Backbone interact. energy: -0.136 local terms energy: -229.089062 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -690.689885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.689885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.689885 (E_RNA) where: Base-Base interactions energy: -478.082 where: short stacking energy: -208.385 Base-Backbone interact. energy: -0.877 local terms energy: -211.731197 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -55.165 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: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -672.930945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.930945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.930945 (E_RNA) where: Base-Base interactions energy: -464.358 where: short stacking energy: -191.163 Base-Backbone interact. energy: -0.636 local terms energy: -207.937659 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -52.451 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -590.872448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.872448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.872448 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -165.470 Base-Backbone interact. energy: -1.323 local terms energy: -176.696239 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -33.076 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: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -204.969806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.969806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.969806 (E_RNA) where: Base-Base interactions energy: -67.594 where: short stacking energy: -65.296 Base-Backbone interact. energy: -0.338 local terms energy: -137.037901 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -920.849523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.849523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.849523 (E_RNA) where: Base-Base interactions energy: -637.737 where: short stacking energy: -279.036 Base-Backbone interact. energy: -0.497 local terms energy: -282.615785 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -84.994 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -911.236856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.236856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.236856 (E_RNA) where: Base-Base interactions energy: -642.086 where: short stacking energy: -272.380 Base-Backbone interact. energy: -0.040 local terms energy: -269.111064 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -81.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -850.408123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.408123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.408123 (E_RNA) where: Base-Base interactions energy: -600.528 where: short stacking energy: -242.653 Base-Backbone interact. energy: -1.185 local terms energy: -248.695350 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -848.395007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.395007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.395007 (E_RNA) where: Base-Base interactions energy: -595.748 where: short stacking energy: -245.735 Base-Backbone interact. energy: -0.110 local terms energy: -252.537491 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -78.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -762.461883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.461883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.461883 (E_RNA) where: Base-Base interactions energy: -529.997 where: short stacking energy: -226.966 Base-Backbone interact. energy: -0.982 local terms energy: -231.482443 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -58.933 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: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -744.375695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.375695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.375695 (E_RNA) where: Base-Base interactions energy: -514.868 where: short stacking energy: -216.403 Base-Backbone interact. energy: 1.065 local terms energy: -230.572059 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -59.481 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -702.150365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.150365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.150365 (E_RNA) where: Base-Base interactions energy: -475.723 where: short stacking energy: -190.114 Base-Backbone interact. energy: 0.395 local terms energy: -226.821910 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -695.458199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.458199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.458199 (E_RNA) where: Base-Base interactions energy: -485.505 where: short stacking energy: -196.516 Base-Backbone interact. energy: -0.301 local terms energy: -209.653094 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -55.009 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: 471 Temperature: 1.300000 Total energy: -570.678272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678272 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.738 local terms energy: -188.995896 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -31.628 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: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -190.237138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.237138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.237138 (E_RNA) where: Base-Base interactions energy: -71.330 where: short stacking energy: -56.340 Base-Backbone interact. energy: 1.333 local terms energy: -120.240168 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: 8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -915.111812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.111812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.111812 (E_RNA) where: Base-Base interactions energy: -640.374 where: short stacking energy: -275.778 Base-Backbone interact. energy: -0.174 local terms energy: -274.564185 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -910.515905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.515905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.515905 (E_RNA) where: Base-Base interactions energy: -636.534 where: short stacking energy: -272.339 Base-Backbone interact. energy: -0.180 local terms energy: -273.802282 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -84.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -866.315400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.315400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.315400 (E_RNA) where: Base-Base interactions energy: -614.322 where: short stacking energy: -251.026 Base-Backbone interact. energy: -0.093 local terms energy: -251.900328 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -844.901206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.901206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.901206 (E_RNA) where: Base-Base interactions energy: -602.925 where: short stacking energy: -245.331 Base-Backbone interact. energy: -0.408 local terms energy: -241.568266 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -72.009 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: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -763.567165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.567165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.567165 (E_RNA) where: Base-Base interactions energy: -528.260 where: short stacking energy: -221.866 Base-Backbone interact. energy: -0.110 local terms energy: -235.197586 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -740.768577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.768577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.768577 (E_RNA) where: Base-Base interactions energy: -514.791 where: short stacking energy: -209.379 Base-Backbone interact. energy: -0.780 local terms energy: -225.197717 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -709.673140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.673140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.673140 (E_RNA) where: Base-Base interactions energy: -483.096 where: short stacking energy: -199.567 Base-Backbone interact. energy: -1.289 local terms energy: -225.287373 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -684.935770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.935770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.935770 (E_RNA) where: Base-Base interactions energy: -474.000 where: short stacking energy: -205.791 Base-Backbone interact. energy: -0.194 local terms energy: -210.742136 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -610.657129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.657129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657129 (E_RNA) where: Base-Base interactions energy: -421.204 where: short stacking energy: -174.204 Base-Backbone interact. energy: -1.770 local terms energy: -187.682918 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -38.378 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: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -204.024908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.024908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.024908 (E_RNA) where: Base-Base interactions energy: -72.766 where: short stacking energy: -72.766 Base-Backbone interact. energy: -0.536 local terms energy: -130.723075 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -921.680534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.680534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.680534 (E_RNA) where: Base-Base interactions energy: -642.772 where: short stacking energy: -278.033 Base-Backbone interact. energy: -0.349 local terms energy: -278.560231 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -84.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -921.948777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.948777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.948777 (E_RNA) where: Base-Base interactions energy: -640.637 where: short stacking energy: -280.715 Base-Backbone interact. energy: -0.340 local terms energy: -280.972349 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -84.475 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: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -872.978924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.978924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.978924 (E_RNA) where: Base-Base interactions energy: -605.797 where: short stacking energy: -256.685 Base-Backbone interact. energy: -0.580 local terms energy: -266.602665 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -82.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -832.863565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.863565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.863565 (E_RNA) where: Base-Base interactions energy: -584.744 where: short stacking energy: -228.420 Base-Backbone interact. energy: -0.064 local terms energy: -248.055162 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -766.432483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.432483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.432483 (E_RNA) where: Base-Base interactions energy: -536.341 where: short stacking energy: -224.590 Base-Backbone interact. energy: -0.508 local terms energy: -229.583507 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -58.147 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -725.335973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.335973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.335973 (E_RNA) where: Base-Base interactions energy: -494.256 where: short stacking energy: -214.508 Base-Backbone interact. energy: -1.185 local terms energy: -229.894839 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -60.936 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: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -715.559172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.559172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.559172 (E_RNA) where: Base-Base interactions energy: -491.695 where: short stacking energy: -207.697 Base-Backbone interact. energy: -0.628 local terms energy: -223.235981 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -57.987 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: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -701.755486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.755486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.755486 (E_RNA) where: Base-Base interactions energy: -486.366 where: short stacking energy: -200.793 Base-Backbone interact. energy: -0.410 local terms energy: -214.979057 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -652.657453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.657453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.657453 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -177.457 Base-Backbone interact. energy: -0.485 local terms energy: -209.078787 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -229.823519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.823519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.823519 (E_RNA) where: Base-Base interactions energy: -77.016 where: short stacking energy: -73.824 Base-Backbone interact. energy: 4.331 local terms energy: -157.138077 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -916.318614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.318614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.318614 (E_RNA) where: Base-Base interactions energy: -641.042 where: short stacking energy: -280.441 Base-Backbone interact. energy: -0.792 local terms energy: -274.484782 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -85.191 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: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -894.243678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.243678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.243678 (E_RNA) where: Base-Base interactions energy: -628.620 where: short stacking energy: -266.323 Base-Backbone interact. energy: -0.076 local terms energy: -265.548414 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -894.237478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.237478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.237478 (E_RNA) where: Base-Base interactions energy: -621.145 where: short stacking energy: -273.905 Base-Backbone interact. energy: 0.343 local terms energy: -273.436059 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -84.010 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: 474 Temperature: 1.050000 Total energy: -866.907657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.907657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.907657 (E_RNA) where: Base-Base interactions energy: -619.089 where: short stacking energy: -257.921 Base-Backbone interact. energy: -0.056 local terms energy: -247.762482 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -79.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -751.925828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.925828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.925828 (E_RNA) where: Base-Base interactions energy: -520.036 where: short stacking energy: -224.363 Base-Backbone interact. energy: -0.553 local terms energy: -231.337083 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -62.997 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: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -740.505204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.505204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.505204 (E_RNA) where: Base-Base interactions energy: -527.321 where: short stacking energy: -220.378 Base-Backbone interact. energy: -0.127 local terms energy: -213.057517 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -59.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -732.873447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.873447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.873447 (E_RNA) where: Base-Base interactions energy: -507.198 where: short stacking energy: -227.904 Base-Backbone interact. energy: 0.113 local terms energy: -225.787755 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -63.557 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -670.187948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.187948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.187948 (E_RNA) where: Base-Base interactions energy: -466.913 where: short stacking energy: -186.442 Base-Backbone interact. energy: -1.264 local terms energy: -202.010693 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -44.273 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: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -663.131128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.131128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.131128 (E_RNA) where: Base-Base interactions energy: -450.114 where: short stacking energy: -182.704 Base-Backbone interact. energy: -0.278 local terms energy: -212.738903 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -202.612905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.612905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.612905 (E_RNA) where: Base-Base interactions energy: -69.720 where: short stacking energy: -65.461 Base-Backbone interact. energy: 0.164 local terms energy: -133.056756 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -890.926434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.926434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.926434 (E_RNA) where: Base-Base interactions energy: -621.136 where: short stacking energy: -262.704 Base-Backbone interact. energy: -0.015 local terms energy: -269.775308 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -79.500 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: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -892.365892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.365892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.365892 (E_RNA) where: Base-Base interactions energy: -620.142 where: short stacking energy: -264.043 Base-Backbone interact. energy: 3.300 local terms energy: -275.524001 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -82.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -877.512456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.512456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.512456 (E_RNA) where: Base-Base interactions energy: -612.301 where: short stacking energy: -265.645 Base-Backbone interact. energy: -0.548 local terms energy: -264.662909 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -83.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -852.202003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.202003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.202003 (E_RNA) where: Base-Base interactions energy: -602.161 where: short stacking energy: -253.242 Base-Backbone interact. energy: -1.619 local terms energy: -248.422533 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -756.464912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.464912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.464912 (E_RNA) where: Base-Base interactions energy: -516.797 where: short stacking energy: -226.285 Base-Backbone interact. energy: -0.289 local terms energy: -239.378398 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -65.137 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: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -754.429697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.429697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.429697 (E_RNA) where: Base-Base interactions energy: -514.741 where: short stacking energy: -219.718 Base-Backbone interact. energy: -0.883 local terms energy: -238.805748 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -704.750774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.750774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.750774 (E_RNA) where: Base-Base interactions energy: -490.731 where: short stacking energy: -211.940 Base-Backbone interact. energy: -0.306 local terms energy: -213.714202 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -55.482 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -697.309172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.309172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.309172 (E_RNA) where: Base-Base interactions energy: -499.900 where: short stacking energy: -196.195 Base-Backbone interact. energy: -0.082 local terms energy: -197.327310 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -669.708860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.708860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.708860 (E_RNA) where: Base-Base interactions energy: -466.038 where: short stacking energy: -194.518 Base-Backbone interact. energy: 0.978 local terms energy: -204.648541 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -54.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -191.717237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.717237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.717237 (E_RNA) where: Base-Base interactions energy: -61.809 where: short stacking energy: -61.840 Base-Backbone interact. energy: 3.058 local terms energy: -132.965825 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -906.500620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.500620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.500620 (E_RNA) where: Base-Base interactions energy: -628.455 where: short stacking energy: -259.367 Base-Backbone interact. energy: -0.725 local terms energy: -277.320328 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -887.491786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.491786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.491786 (E_RNA) where: Base-Base interactions energy: -627.778 where: short stacking energy: -267.503 Base-Backbone interact. energy: -0.022 local terms energy: -259.691552 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -890.217764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.217764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.217764 (E_RNA) where: Base-Base interactions energy: -630.411 where: short stacking energy: -265.028 Base-Backbone interact. energy: -0.141 local terms energy: -259.665685 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -84.317 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -846.021617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.021617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.021617 (E_RNA) where: Base-Base interactions energy: -586.641 where: short stacking energy: -250.061 Base-Backbone interact. energy: -0.146 local terms energy: -259.234366 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -760.233896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.233896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.233896 (E_RNA) where: Base-Base interactions energy: -521.702 where: short stacking energy: -211.759 Base-Backbone interact. energy: -0.436 local terms energy: -238.095811 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -726.008030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.008030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.008030 (E_RNA) where: Base-Base interactions energy: -507.131 where: short stacking energy: -208.006 Base-Backbone interact. energy: 0.552 local terms energy: -219.428274 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -59.159 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -719.050254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.050254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.050254 (E_RNA) where: Base-Base interactions energy: -505.825 where: short stacking energy: -207.783 Base-Backbone interact. energy: -0.594 local terms energy: -212.630729 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -692.937685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.937685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.937685 (E_RNA) where: Base-Base interactions energy: -481.696 where: short stacking energy: -193.387 Base-Backbone interact. energy: 1.532 local terms energy: -212.773683 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -62.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -673.060472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.060472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.060472 (E_RNA) where: Base-Base interactions energy: -477.754 where: short stacking energy: -194.704 Base-Backbone interact. energy: -0.523 local terms energy: -194.783444 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -56.019 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -199.561694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.561694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.561694 (E_RNA) where: Base-Base interactions energy: -50.509 where: short stacking energy: -50.285 Base-Backbone interact. energy: -0.598 local terms energy: -148.454282 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: 4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -937.124428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.124428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.124428 (E_RNA) where: Base-Base interactions energy: -646.812 where: short stacking energy: -290.462 Base-Backbone interact. energy: -0.099 local terms energy: -290.214273 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -88.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -883.211122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.211122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.211122 (E_RNA) where: Base-Base interactions energy: -619.018 where: short stacking energy: -269.960 Base-Backbone interact. energy: 0.086 local terms energy: -264.279558 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -78.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -871.054844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.054844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.054844 (E_RNA) where: Base-Base interactions energy: -620.666 where: short stacking energy: -258.705 Base-Backbone interact. energy: -0.104 local terms energy: -250.284433 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -72.165 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: 477 Temperature: 1.050000 Total energy: -805.316775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.316775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.316775 (E_RNA) where: Base-Base interactions energy: -564.408 where: short stacking energy: -234.233 Base-Backbone interact. energy: -0.855 local terms energy: -240.053647 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -65.067 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -828.741070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.741070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.741070 (E_RNA) where: Base-Base interactions energy: -586.351 where: short stacking energy: -234.241 Base-Backbone interact. energy: 1.502 local terms energy: -243.892234 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -727.428796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.428796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.428796 (E_RNA) where: Base-Base interactions energy: -504.841 where: short stacking energy: -205.178 Base-Backbone interact. energy: -1.562 local terms energy: -221.025646 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -58.923 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -717.805400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.805400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.805400 (E_RNA) where: Base-Base interactions energy: -513.659 where: short stacking energy: -211.373 Base-Backbone interact. energy: -0.001 local terms energy: -204.145355 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -743.816559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.816559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.816559 (E_RNA) where: Base-Base interactions energy: -519.280 where: short stacking energy: -213.816 Base-Backbone interact. energy: -0.312 local terms energy: -224.224506 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -58.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -646.267291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.267291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.267291 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -172.402 Base-Backbone interact. energy: -0.997 local terms energy: -198.132373 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -43.955 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -194.474338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.474338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.474338 (E_RNA) where: Base-Base interactions energy: -62.135 where: short stacking energy: -47.244 Base-Backbone interact. energy: -1.054 local terms energy: -131.285513 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -26.897 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -926.173081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.173081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.173081 (E_RNA) where: Base-Base interactions energy: -656.768 where: short stacking energy: -287.347 Base-Backbone interact. energy: -0.009 local terms energy: -269.396196 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -87.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -898.773181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.773181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.773181 (E_RNA) where: Base-Base interactions energy: -630.269 where: short stacking energy: -270.448 Base-Backbone interact. energy: -0.080 local terms energy: -268.424520 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -81.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -799.474366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.474366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.474366 (E_RNA) where: Base-Base interactions energy: -544.761 where: short stacking energy: -231.527 Base-Backbone interact. energy: -0.425 local terms energy: -254.288177 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -851.664337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.664337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.664337 (E_RNA) where: Base-Base interactions energy: -598.841 where: short stacking energy: -243.398 Base-Backbone interact. energy: -0.044 local terms energy: -252.778502 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -66.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -842.225789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.225789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.225789 (E_RNA) where: Base-Base interactions energy: -588.734 where: short stacking energy: -243.697 Base-Backbone interact. energy: -0.235 local terms energy: -253.257478 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -723.007348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.007348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.007348 (E_RNA) where: Base-Base interactions energy: -510.126 where: short stacking energy: -221.574 Base-Backbone interact. energy: -0.172 local terms energy: -212.708906 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -697.272577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.272577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.272577 (E_RNA) where: Base-Base interactions energy: -492.207 where: short stacking energy: -195.417 Base-Backbone interact. energy: 0.985 local terms energy: -206.051359 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -691.416020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.416020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.416020 (E_RNA) where: Base-Base interactions energy: -479.573 where: short stacking energy: -192.465 Base-Backbone interact. energy: -0.672 local terms energy: -211.171191 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -655.638735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.638735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.638735 (E_RNA) where: Base-Base interactions energy: -448.685 where: short stacking energy: -175.251 Base-Backbone interact. energy: 0.417 local terms energy: -207.371357 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -44.970 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: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -227.515471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.515471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.515471 (E_RNA) where: Base-Base interactions energy: -88.811 where: short stacking energy: -67.278 Base-Backbone interact. energy: -0.773 local terms energy: -137.932380 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -928.294141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.294141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.294141 (E_RNA) where: Base-Base interactions energy: -646.170 where: short stacking energy: -285.225 Base-Backbone interact. energy: -0.104 local terms energy: -282.020431 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -86.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -892.399480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.399480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.399480 (E_RNA) where: Base-Base interactions energy: -628.970 where: short stacking energy: -268.825 Base-Backbone interact. energy: -0.112 local terms energy: -263.317514 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -83.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -808.490191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.490191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.490191 (E_RNA) where: Base-Base interactions energy: -562.593 where: short stacking energy: -249.561 Base-Backbone interact. energy: -0.140 local terms energy: -245.758118 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -68.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -851.510377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.510377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.510377 (E_RNA) where: Base-Base interactions energy: -594.995 where: short stacking energy: -246.003 Base-Backbone interact. energy: -0.713 local terms energy: -255.802692 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -835.577048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.577048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.577048 (E_RNA) where: Base-Base interactions energy: -588.043 where: short stacking energy: -255.200 Base-Backbone interact. energy: 1.156 local terms energy: -248.690499 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -77.997 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -714.724092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.724092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.724092 (E_RNA) where: Base-Base interactions energy: -492.433 where: short stacking energy: -203.423 Base-Backbone interact. energy: -0.160 local terms energy: -222.130794 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -49.863 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: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -709.409070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.409070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.409070 (E_RNA) where: Base-Base interactions energy: -488.593 where: short stacking energy: -207.298 Base-Backbone interact. energy: 0.327 local terms energy: -221.143748 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -725.355248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.355248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.355248 (E_RNA) where: Base-Base interactions energy: -517.209 where: short stacking energy: -213.106 Base-Backbone interact. energy: -0.644 local terms energy: -207.501722 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -689.252461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.252461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.252461 (E_RNA) where: Base-Base interactions energy: -472.515 where: short stacking energy: -192.969 Base-Backbone interact. energy: -0.869 local terms energy: -215.868680 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -51.952 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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -233.043773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.043773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.043773 (E_RNA) where: Base-Base interactions energy: -110.390 where: short stacking energy: -71.607 Base-Backbone interact. energy: 2.998 local terms energy: -125.651614 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: 0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -914.396923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.396923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.396923 (E_RNA) where: Base-Base interactions energy: -640.474 where: short stacking energy: -275.569 Base-Backbone interact. energy: -0.016 local terms energy: -273.907043 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -82.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -888.263943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.263943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.263943 (E_RNA) where: Base-Base interactions energy: -618.896 where: short stacking energy: -262.346 Base-Backbone interact. energy: -0.391 local terms energy: -268.977185 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -76.231 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: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -872.571316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.571316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.571316 (E_RNA) where: Base-Base interactions energy: -608.511 where: short stacking energy: -260.557 Base-Backbone interact. energy: -0.450 local terms energy: -263.609608 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -80.981 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: 480 Temperature: 1.050000 Total energy: -776.719179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.719179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.719179 (E_RNA) where: Base-Base interactions energy: -526.564 where: short stacking energy: -236.064 Base-Backbone interact. energy: 0.789 local terms energy: -250.943742 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -73.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -852.291388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.291388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.291388 (E_RNA) where: Base-Base interactions energy: -600.142 where: short stacking energy: -247.658 Base-Backbone interact. energy: -0.835 local terms energy: -251.313632 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -731.330619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.330619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.330619 (E_RNA) where: Base-Base interactions energy: -504.330 where: short stacking energy: -219.086 Base-Backbone interact. energy: -0.546 local terms energy: -226.454763 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -724.493945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.493945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.493945 (E_RNA) where: Base-Base interactions energy: -511.331 where: short stacking energy: -220.392 Base-Backbone interact. energy: -0.911 local terms energy: -212.251629 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -71.918 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: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -697.631213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.631213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.631213 (E_RNA) where: Base-Base interactions energy: -475.556 where: short stacking energy: -199.400 Base-Backbone interact. energy: 1.128 local terms energy: -223.203325 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -52.647 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: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -685.098057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.098057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.098057 (E_RNA) where: Base-Base interactions energy: -478.312 where: short stacking energy: -208.842 Base-Backbone interact. energy: -0.256 local terms energy: -206.529939 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -216.500462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.500462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.500462 (E_RNA) where: Base-Base interactions energy: -98.411 where: short stacking energy: -59.764 Base-Backbone interact. energy: -0.758 local terms energy: -117.330706 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: 3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -914.909328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.909328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.909328 (E_RNA) where: Base-Base interactions energy: -629.488 where: short stacking energy: -267.844 Base-Backbone interact. energy: -0.006 local terms energy: -285.415056 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -85.334 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: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -910.680734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.680734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.680734 (E_RNA) where: Base-Base interactions energy: -638.921 where: short stacking energy: -277.286 Base-Backbone interact. energy: 1.085 local terms energy: -272.845251 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -82.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -875.081618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.081618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.081618 (E_RNA) where: Base-Base interactions energy: -616.239 where: short stacking energy: -262.342 Base-Backbone interact. energy: -0.036 local terms energy: -258.806774 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -855.283596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.283596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.283596 (E_RNA) where: Base-Base interactions energy: -600.349 where: short stacking energy: -253.439 Base-Backbone interact. energy: -0.650 local terms energy: -254.284610 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -787.918439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.918439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.918439 (E_RNA) where: Base-Base interactions energy: -537.665 where: short stacking energy: -239.899 Base-Backbone interact. energy: 0.383 local terms energy: -250.636300 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -71.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -756.417605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.417605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.417605 (E_RNA) where: Base-Base interactions energy: -513.580 where: short stacking energy: -213.133 Base-Backbone interact. energy: -0.347 local terms energy: -242.490925 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -723.076870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.076870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.076870 (E_RNA) where: Base-Base interactions energy: -499.509 where: short stacking energy: -210.126 Base-Backbone interact. energy: -0.597 local terms energy: -222.971323 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -60.198 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: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -704.227450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.227450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.227450 (E_RNA) where: Base-Base interactions energy: -495.866 where: short stacking energy: -214.852 Base-Backbone interact. energy: 0.936 local terms energy: -209.297233 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -57.725 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: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -711.609549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.609549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.609549 (E_RNA) where: Base-Base interactions energy: -494.542 where: short stacking energy: -205.116 Base-Backbone interact. energy: 0.232 local terms energy: -217.299070 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -216.335212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.335212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.335212 (E_RNA) where: Base-Base interactions energy: -93.425 where: short stacking energy: -63.015 Base-Backbone interact. energy: 2.643 local terms energy: -125.553029 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: 7.305 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: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -916.639750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.639750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.639750 (E_RNA) where: Base-Base interactions energy: -645.718 where: short stacking energy: -289.212 Base-Backbone interact. energy: -0.039 local terms energy: -270.882441 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -85.685 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -881.851236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.851236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.851236 (E_RNA) where: Base-Base interactions energy: -610.111 where: short stacking energy: -259.896 Base-Backbone interact. energy: -0.725 local terms energy: -271.015374 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -80.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -877.519540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.519540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.519540 (E_RNA) where: Base-Base interactions energy: -604.447 where: short stacking energy: -268.974 Base-Backbone interact. energy: -0.752 local terms energy: -272.320711 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -81.268 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -848.782511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.782511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.782511 (E_RNA) where: Base-Base interactions energy: -605.668 where: short stacking energy: -254.699 Base-Backbone interact. energy: -0.523 local terms energy: -242.591352 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -73.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -754.369745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.369745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.369745 (E_RNA) where: Base-Base interactions energy: -524.033 where: short stacking energy: -235.556 Base-Backbone interact. energy: 2.779 local terms energy: -233.116384 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -731.082762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.082762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.082762 (E_RNA) where: Base-Base interactions energy: -503.974 where: short stacking energy: -211.986 Base-Backbone interact. energy: -0.211 local terms energy: -226.896946 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -63.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -721.428140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.428140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.428140 (E_RNA) where: Base-Base interactions energy: -491.544 where: short stacking energy: -205.217 Base-Backbone interact. energy: -0.443 local terms energy: -229.440288 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -57.110 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -703.649429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.649429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.649429 (E_RNA) where: Base-Base interactions energy: -481.938 where: short stacking energy: -198.930 Base-Backbone interact. energy: -0.236 local terms energy: -221.475352 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -49.038 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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -706.322814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.322814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.322814 (E_RNA) where: Base-Base interactions energy: -486.499 where: short stacking energy: -205.207 Base-Backbone interact. energy: -0.332 local terms energy: -219.491063 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -198.368677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.368677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.368677 (E_RNA) where: Base-Base interactions energy: -69.810 where: short stacking energy: -57.180 Base-Backbone interact. energy: 2.110 local terms energy: -130.668363 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: 11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -927.071052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.071052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.071052 (E_RNA) where: Base-Base interactions energy: -641.750 where: short stacking energy: -281.991 Base-Backbone interact. energy: -0.647 local terms energy: -284.673405 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -87.739 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: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -874.357300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.357300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.357300 (E_RNA) where: Base-Base interactions energy: -615.749 where: short stacking energy: -252.682 Base-Backbone interact. energy: 2.557 local terms energy: -261.165365 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -876.386345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.386345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.386345 (E_RNA) where: Base-Base interactions energy: -618.252 where: short stacking energy: -264.918 Base-Backbone interact. energy: -0.738 local terms energy: -257.397024 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -76.925 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -855.119256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.119256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.119256 (E_RNA) where: Base-Base interactions energy: -601.569 where: short stacking energy: -250.016 Base-Backbone interact. energy: 2.742 local terms energy: -256.292394 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -77.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -757.314495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.314495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.314495 (E_RNA) where: Base-Base interactions energy: -524.426 where: short stacking energy: -229.852 Base-Backbone interact. energy: 2.960 local terms energy: -235.848839 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -727.263278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.263278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.263278 (E_RNA) where: Base-Base interactions energy: -496.689 where: short stacking energy: -206.219 Base-Backbone interact. energy: -0.527 local terms energy: -230.048014 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -65.630 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: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -701.431498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.431498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.431498 (E_RNA) where: Base-Base interactions energy: -486.250 where: short stacking energy: -210.207 Base-Backbone interact. energy: 0.018 local terms energy: -215.199336 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -53.817 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: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -702.739161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.739161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.739161 (E_RNA) where: Base-Base interactions energy: -489.003 where: short stacking energy: -206.254 Base-Backbone interact. energy: -0.208 local terms energy: -213.527776 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -652.680610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.680610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.680610 (E_RNA) where: Base-Base interactions energy: -464.887 where: short stacking energy: -194.927 Base-Backbone interact. energy: -0.105 local terms energy: -187.687964 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -53.535 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -210.972826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.972826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.972826 (E_RNA) where: Base-Base interactions energy: -75.471 where: short stacking energy: -48.814 Base-Backbone interact. energy: -0.672 local terms energy: -134.829826 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: 4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -922.202940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.202940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.202940 (E_RNA) where: Base-Base interactions energy: -632.953 where: short stacking energy: -267.283 Base-Backbone interact. energy: -0.337 local terms energy: -288.913863 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -85.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -886.237617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.237617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.237617 (E_RNA) where: Base-Base interactions energy: -620.351 where: short stacking energy: -262.177 Base-Backbone interact. energy: -0.184 local terms energy: -265.703252 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -79.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -858.493253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.493253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.493253 (E_RNA) where: Base-Base interactions energy: -605.498 where: short stacking energy: -252.437 Base-Backbone interact. energy: 1.990 local terms energy: -254.985198 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -860.990478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.990478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.990478 (E_RNA) where: Base-Base interactions energy: -598.162 where: short stacking energy: -247.910 Base-Backbone interact. energy: -0.602 local terms energy: -262.226993 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -732.738387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.738387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.738387 (E_RNA) where: Base-Base interactions energy: -496.439 where: short stacking energy: -210.281 Base-Backbone interact. energy: -0.193 local terms energy: -236.106807 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -63.041 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: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -748.270931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.270931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.270931 (E_RNA) where: Base-Base interactions energy: -515.712 where: short stacking energy: -222.305 Base-Backbone interact. energy: 0.919 local terms energy: -233.478670 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -69.569 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: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -692.829754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.829754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.829754 (E_RNA) where: Base-Base interactions energy: -489.871 where: short stacking energy: -204.999 Base-Backbone interact. energy: 1.558 local terms energy: -204.516960 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -49.795 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: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -698.189574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.189574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.189574 (E_RNA) where: Base-Base interactions energy: -469.067 where: short stacking energy: -187.608 Base-Backbone interact. energy: -0.241 local terms energy: -228.881469 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -640.934178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.934178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.934178 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.575 local terms energy: -201.384922 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -204.736606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.736606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.736606 (E_RNA) where: Base-Base interactions energy: -73.879 where: short stacking energy: -44.361 Base-Backbone interact. energy: 1.906 local terms energy: -132.764259 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: 18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -925.345739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.345739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.345739 (E_RNA) where: Base-Base interactions energy: -653.042 where: short stacking energy: -278.084 Base-Backbone interact. energy: -0.720 local terms energy: -271.583099 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -81.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -908.606383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.606383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.606383 (E_RNA) where: Base-Base interactions energy: -642.094 where: short stacking energy: -285.178 Base-Backbone interact. energy: -0.009 local terms energy: -266.503991 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -84.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -876.604198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.604198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.604198 (E_RNA) where: Base-Base interactions energy: -612.862 where: short stacking energy: -259.517 Base-Backbone interact. energy: 0.258 local terms energy: -263.999367 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -78.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -848.581151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.581151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.581151 (E_RNA) where: Base-Base interactions energy: -587.654 where: short stacking energy: -244.944 Base-Backbone interact. energy: -0.317 local terms energy: -260.611065 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -77.663 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: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -754.088509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.088509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.088509 (E_RNA) where: Base-Base interactions energy: -519.813 where: short stacking energy: -228.669 Base-Backbone interact. energy: -0.465 local terms energy: -233.810758 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -66.822 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: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -735.526949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.526949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.526949 (E_RNA) where: Base-Base interactions energy: -508.713 where: short stacking energy: -218.471 Base-Backbone interact. energy: -0.562 local terms energy: -226.252076 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -58.610 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: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -714.859750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.859750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.859750 (E_RNA) where: Base-Base interactions energy: -485.545 where: short stacking energy: -192.518 Base-Backbone interact. energy: 1.375 local terms energy: -230.690348 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -695.394930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.394930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.394930 (E_RNA) where: Base-Base interactions energy: -482.118 where: short stacking energy: -196.877 Base-Backbone interact. energy: -0.185 local terms energy: -213.092447 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -649.012960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.012960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.012960 (E_RNA) where: Base-Base interactions energy: -487.536 where: short stacking energy: -199.118 Base-Backbone interact. energy: -1.127 local terms energy: -160.349882 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -216.753160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.753160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.753160 (E_RNA) where: Base-Base interactions energy: -91.258 where: short stacking energy: -45.970 Base-Backbone interact. energy: 3.968 local terms energy: -129.463070 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.979 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: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -892.212301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.212301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.212301 (E_RNA) where: Base-Base interactions energy: -620.518 where: short stacking energy: -247.581 Base-Backbone interact. energy: -0.511 local terms energy: -271.183261 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -76.630 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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -929.510097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.510097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.510097 (E_RNA) where: Base-Base interactions energy: -648.391 where: short stacking energy: -286.638 Base-Backbone interact. energy: -0.170 local terms energy: -280.949301 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -84.498 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -881.305411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.305411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.305411 (E_RNA) where: Base-Base interactions energy: -614.703 where: short stacking energy: -273.101 Base-Backbone interact. energy: -0.344 local terms energy: -266.258736 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -846.395089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.395089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.395089 (E_RNA) where: Base-Base interactions energy: -587.032 where: short stacking energy: -245.741 Base-Backbone interact. energy: -0.650 local terms energy: -258.712880 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -74.937 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: 486 Temperature: 1.100000 Total energy: -738.579220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.579220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.579220 (E_RNA) where: Base-Base interactions energy: -517.869 where: short stacking energy: -224.851 Base-Backbone interact. energy: -0.927 local terms energy: -219.783067 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -60.378 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: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -736.528489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.528489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.528489 (E_RNA) where: Base-Base interactions energy: -515.749 where: short stacking energy: -223.261 Base-Backbone interact. energy: 0.416 local terms energy: -221.195618 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -65.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -734.011662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.011662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.011662 (E_RNA) where: Base-Base interactions energy: -520.768 where: short stacking energy: -223.651 Base-Backbone interact. energy: 0.298 local terms energy: -213.541370 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -699.913511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.913511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.913511 (E_RNA) where: Base-Base interactions energy: -476.919 where: short stacking energy: -196.662 Base-Backbone interact. energy: -0.232 local terms energy: -222.762138 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -56.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -660.323478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.323478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.323478 (E_RNA) where: Base-Base interactions energy: -449.798 where: short stacking energy: -189.932 Base-Backbone interact. energy: 0.090 local terms energy: -210.615848 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -222.813821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.813821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.813821 (E_RNA) where: Base-Base interactions energy: -109.273 where: short stacking energy: -64.047 Base-Backbone interact. energy: 0.489 local terms energy: -114.030421 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: 7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -910.259705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.259705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.259705 (E_RNA) where: Base-Base interactions energy: -631.462 where: short stacking energy: -272.331 Base-Backbone interact. energy: -0.082 local terms energy: -278.715651 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -46.671 tors. eta vs tors. theta energy: -82.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -906.371968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.371968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.371968 (E_RNA) where: Base-Base interactions energy: -630.218 where: short stacking energy: -269.424 Base-Backbone interact. energy: -0.097 local terms energy: -276.056317 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -81.337 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -867.984111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.984111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.984111 (E_RNA) where: Base-Base interactions energy: -613.203 where: short stacking energy: -262.432 Base-Backbone interact. energy: -0.150 local terms energy: -254.630902 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -78.300 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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -854.668376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.668376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.668376 (E_RNA) where: Base-Base interactions energy: -608.195 where: short stacking energy: -253.162 Base-Backbone interact. energy: 0.654 local terms energy: -247.127402 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -76.315 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: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -756.374386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.374386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.374386 (E_RNA) where: Base-Base interactions energy: -522.543 where: short stacking energy: -221.735 Base-Backbone interact. energy: -0.559 local terms energy: -233.272972 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -747.467933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.467933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.467933 (E_RNA) where: Base-Base interactions energy: -518.585 where: short stacking energy: -219.833 Base-Backbone interact. energy: -3.009 local terms energy: -225.874727 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -62.284 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: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -723.800197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.800197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.800197 (E_RNA) where: Base-Base interactions energy: -503.970 where: short stacking energy: -206.810 Base-Backbone interact. energy: -0.422 local terms energy: -219.408231 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -60.557 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: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -702.285542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.285542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.285542 (E_RNA) where: Base-Base interactions energy: -490.104 where: short stacking energy: -216.698 Base-Backbone interact. energy: -0.335 local terms energy: -211.846896 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -59.120 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: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -675.549130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.549130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.549130 (E_RNA) where: Base-Base interactions energy: -468.819 where: short stacking energy: -184.966 Base-Backbone interact. energy: 1.629 local terms energy: -208.359580 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -204.865704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.865704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.865704 (E_RNA) where: Base-Base interactions energy: -75.471 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.847 local terms energy: -128.547134 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -896.822158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.822158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.822158 (E_RNA) where: Base-Base interactions energy: -629.525 where: short stacking energy: -265.164 Base-Backbone interact. energy: -0.484 local terms energy: -266.812954 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -79.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -922.362744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.362744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.362744 (E_RNA) where: Base-Base interactions energy: -641.018 where: short stacking energy: -274.250 Base-Backbone interact. energy: -0.262 local terms energy: -281.083642 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -879.066361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.066361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.066361 (E_RNA) where: Base-Base interactions energy: -623.165 where: short stacking energy: -250.292 Base-Backbone interact. energy: -0.249 local terms energy: -255.652331 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -859.872818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.872818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.872818 (E_RNA) where: Base-Base interactions energy: -597.302 where: short stacking energy: -242.226 Base-Backbone interact. energy: -0.105 local terms energy: -262.465100 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -74.499 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: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -754.012228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.012228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.012228 (E_RNA) where: Base-Base interactions energy: -530.438 where: short stacking energy: -220.649 Base-Backbone interact. energy: 0.897 local terms energy: -224.470646 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -57.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -756.321115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.321115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.321115 (E_RNA) where: Base-Base interactions energy: -522.756 where: short stacking energy: -227.435 Base-Backbone interact. energy: 0.457 local terms energy: -234.021505 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -66.468 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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -705.227061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.227061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.227061 (E_RNA) where: Base-Base interactions energy: -488.616 where: short stacking energy: -205.732 Base-Backbone interact. energy: -0.221 local terms energy: -216.389201 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -686.375747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.375747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.375747 (E_RNA) where: Base-Base interactions energy: -480.840 where: short stacking energy: -183.909 Base-Backbone interact. energy: 0.733 local terms energy: -206.268267 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -52.400 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: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -684.289934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.289934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.289934 (E_RNA) where: Base-Base interactions energy: -482.251 where: short stacking energy: -195.140 Base-Backbone interact. energy: 2.690 local terms energy: -204.729292 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -56.355 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: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -193.092190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.092190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.092190 (E_RNA) where: Base-Base interactions energy: -62.600 where: short stacking energy: -61.149 Base-Backbone interact. energy: -0.632 local terms energy: -129.859451 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: 16.622 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -906.033284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.033284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.033284 (E_RNA) where: Base-Base interactions energy: -646.869 where: short stacking energy: -263.146 Base-Backbone interact. energy: -0.227 local terms energy: -258.937191 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -903.284536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.284536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.284536 (E_RNA) where: Base-Base interactions energy: -629.025 where: short stacking energy: -261.856 Base-Backbone interact. energy: 1.136 local terms energy: -275.395883 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -84.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -870.086331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.086331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.086331 (E_RNA) where: Base-Base interactions energy: -607.722 where: short stacking energy: -253.819 Base-Backbone interact. energy: -0.377 local terms energy: -261.987355 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -75.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -851.683060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.683060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.683060 (E_RNA) where: Base-Base interactions energy: -602.377 where: short stacking energy: -246.697 Base-Backbone interact. energy: -0.514 local terms energy: -248.792228 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -75.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -748.609872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.609872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.609872 (E_RNA) where: Base-Base interactions energy: -515.448 where: short stacking energy: -226.295 Base-Backbone interact. energy: -0.277 local terms energy: -232.885684 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -65.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -722.417546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.417546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.417546 (E_RNA) where: Base-Base interactions energy: -495.505 where: short stacking energy: -200.903 Base-Backbone interact. energy: 0.372 local terms energy: -227.284590 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -725.756190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.756190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.756190 (E_RNA) where: Base-Base interactions energy: -494.473 where: short stacking energy: -205.813 Base-Backbone interact. energy: -0.406 local terms energy: -230.877735 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -56.366 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: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -706.375319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.375319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.375319 (E_RNA) where: Base-Base interactions energy: -491.052 where: short stacking energy: -196.415 Base-Backbone interact. energy: 0.172 local terms energy: -215.495320 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -655.659693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.659693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.659693 (E_RNA) where: Base-Base interactions energy: -452.983 where: short stacking energy: -186.912 Base-Backbone interact. energy: 1.015 local terms energy: -203.691408 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -44.572 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: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -204.877044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.877044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.877044 (E_RNA) where: Base-Base interactions energy: -70.458 where: short stacking energy: -49.431 Base-Backbone interact. energy: -0.860 local terms energy: -133.558821 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: 0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -945.167359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.167359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.167359 (E_RNA) where: Base-Base interactions energy: -669.320 where: short stacking energy: -290.298 Base-Backbone interact. energy: 0.505 local terms energy: -276.352237 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -83.908 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -905.312973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.312973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.312973 (E_RNA) where: Base-Base interactions energy: -632.887 where: short stacking energy: -276.610 Base-Backbone interact. energy: -0.245 local terms energy: -272.181160 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -86.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -854.128426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.128426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.128426 (E_RNA) where: Base-Base interactions energy: -602.579 where: short stacking energy: -254.522 Base-Backbone interact. energy: -0.248 local terms energy: -251.301285 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -839.848940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.848940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.848940 (E_RNA) where: Base-Base interactions energy: -588.218 where: short stacking energy: -237.169 Base-Backbone interact. energy: -0.464 local terms energy: -251.167016 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -71.609 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -767.090786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.090786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.090786 (E_RNA) where: Base-Base interactions energy: -538.950 where: short stacking energy: -231.057 Base-Backbone interact. energy: -0.435 local terms energy: -227.705427 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -69.167 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -734.678400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.678400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.678400 (E_RNA) where: Base-Base interactions energy: -517.365 where: short stacking energy: -213.144 Base-Backbone interact. energy: -0.918 local terms energy: -216.394513 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -709.918542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.918542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.918542 (E_RNA) where: Base-Base interactions energy: -488.708 where: short stacking energy: -198.807 Base-Backbone interact. energy: -0.539 local terms energy: -220.671308 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -53.004 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: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -702.657329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.657329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.657329 (E_RNA) where: Base-Base interactions energy: -487.887 where: short stacking energy: -204.872 Base-Backbone interact. energy: -0.425 local terms energy: -214.345701 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -49.183 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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -648.575532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.575532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.575532 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -175.196 Base-Backbone interact. energy: 0.275 local terms energy: -211.620419 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -226.384157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.384157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.384157 (E_RNA) where: Base-Base interactions energy: -99.241 where: short stacking energy: -69.932 Base-Backbone interact. energy: -1.031 local terms energy: -126.111199 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: 0.635 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: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -921.419449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.419449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.419449 (E_RNA) where: Base-Base interactions energy: -653.977 where: short stacking energy: -289.385 Base-Backbone interact. energy: -0.004 local terms energy: -267.438936 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -88.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -877.590615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.590615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.590615 (E_RNA) where: Base-Base interactions energy: -618.753 where: short stacking energy: -251.826 Base-Backbone interact. energy: -0.616 local terms energy: -258.221681 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -73.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -861.346917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.346917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.346917 (E_RNA) where: Base-Base interactions energy: -595.150 where: short stacking energy: -250.009 Base-Backbone interact. energy: -0.425 local terms energy: -265.772311 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -74.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -836.557994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.557994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.557994 (E_RNA) where: Base-Base interactions energy: -590.996 where: short stacking energy: -232.783 Base-Backbone interact. energy: -0.030 local terms energy: -245.532332 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -70.987 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: 491 Temperature: 1.100000 Total energy: -782.901520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.901520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.901520 (E_RNA) where: Base-Base interactions energy: -544.831 where: short stacking energy: -239.981 Base-Backbone interact. energy: -0.343 local terms energy: -237.726732 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -68.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -716.772425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.772425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.772425 (E_RNA) where: Base-Base interactions energy: -491.049 where: short stacking energy: -199.993 Base-Backbone interact. energy: -0.558 local terms energy: -225.164977 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -52.318 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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -727.568995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.568995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.568995 (E_RNA) where: Base-Base interactions energy: -498.294 where: short stacking energy: -205.115 Base-Backbone interact. energy: -0.142 local terms energy: -229.133396 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -66.458 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: 491 Temperature: 1.250000 Total energy: -650.216476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.216476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.216476 (E_RNA) where: Base-Base interactions energy: -441.761 where: short stacking energy: -181.510 Base-Backbone interact. energy: -1.142 local terms energy: -207.313560 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -671.567190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.567190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.567190 (E_RNA) where: Base-Base interactions energy: -462.008 where: short stacking energy: -184.248 Base-Backbone interact. energy: -0.381 local terms energy: -209.177470 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -289.179860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.179860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.179860 (E_RNA) where: Base-Base interactions energy: -143.514 where: short stacking energy: -80.711 Base-Backbone interact. energy: 0.929 local terms energy: -146.594821 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -914.930592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.930592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.930592 (E_RNA) where: Base-Base interactions energy: -632.492 where: short stacking energy: -265.501 Base-Backbone interact. energy: -0.041 local terms energy: -282.398104 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -79.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -889.953556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.953556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.953556 (E_RNA) where: Base-Base interactions energy: -632.308 where: short stacking energy: -273.629 Base-Backbone interact. energy: 2.082 local terms energy: -259.727270 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -80.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -856.702524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.702524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.702524 (E_RNA) where: Base-Base interactions energy: -597.236 where: short stacking energy: -240.719 Base-Backbone interact. energy: -1.013 local terms energy: -258.454164 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -70.575 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: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -841.147445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.147445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.147445 (E_RNA) where: Base-Base interactions energy: -595.302 where: short stacking energy: -254.249 Base-Backbone interact. energy: 1.629 local terms energy: -247.474650 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -72.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -768.006086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.006086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.006086 (E_RNA) where: Base-Base interactions energy: -525.117 where: short stacking energy: -211.562 Base-Backbone interact. energy: 0.090 local terms energy: -242.979429 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -719.613136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.613136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.613136 (E_RNA) where: Base-Base interactions energy: -502.882 where: short stacking energy: -211.184 Base-Backbone interact. energy: -0.533 local terms energy: -216.198732 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -699.973211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.973211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.973211 (E_RNA) where: Base-Base interactions energy: -484.637 where: short stacking energy: -199.007 Base-Backbone interact. energy: 1.555 local terms energy: -216.891366 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -654.450455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.450455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.450455 (E_RNA) where: Base-Base interactions energy: -453.924 where: short stacking energy: -188.160 Base-Backbone interact. energy: -2.148 local terms energy: -198.377965 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -676.178377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.178377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.178377 (E_RNA) where: Base-Base interactions energy: -472.172 where: short stacking energy: -193.053 Base-Backbone interact. energy: -1.191 local terms energy: -202.815268 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -284.815110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.815110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.815110 (E_RNA) where: Base-Base interactions energy: -127.851 where: short stacking energy: -76.112 Base-Backbone interact. energy: -0.949 local terms energy: -156.014849 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -7.989 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: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -914.040152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.040152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.040152 (E_RNA) where: Base-Base interactions energy: -649.854 where: short stacking energy: -268.031 Base-Backbone interact. energy: -1.286 local terms energy: -262.899679 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -895.185643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.185643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.185643 (E_RNA) where: Base-Base interactions energy: -627.736 where: short stacking energy: -275.692 Base-Backbone interact. energy: -0.652 local terms energy: -266.798420 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -78.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -859.359738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.359738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.359738 (E_RNA) where: Base-Base interactions energy: -605.082 where: short stacking energy: -250.713 Base-Backbone interact. energy: -1.333 local terms energy: -252.944005 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -70.985 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: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -840.297822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.297822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.297822 (E_RNA) where: Base-Base interactions energy: -589.326 where: short stacking energy: -242.602 Base-Backbone interact. energy: -0.388 local terms energy: -250.583507 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -766.626401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.626401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.626401 (E_RNA) where: Base-Base interactions energy: -515.715 where: short stacking energy: -222.817 Base-Backbone interact. energy: -0.292 local terms energy: -250.619984 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -727.598987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.598987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.598987 (E_RNA) where: Base-Base interactions energy: -494.471 where: short stacking energy: -214.562 Base-Backbone interact. energy: -0.148 local terms energy: -232.979063 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -689.022414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.022414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.022414 (E_RNA) where: Base-Base interactions energy: -471.392 where: short stacking energy: -189.577 Base-Backbone interact. energy: -0.793 local terms energy: -216.836829 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -53.695 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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -681.998745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.998745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.998745 (E_RNA) where: Base-Base interactions energy: -478.630 where: short stacking energy: -204.222 Base-Backbone interact. energy: -0.522 local terms energy: -202.847050 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -55.341 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: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -645.424942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.424942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.424942 (E_RNA) where: Base-Base interactions energy: -452.734 where: short stacking energy: -191.079 Base-Backbone interact. energy: -0.270 local terms energy: -192.420548 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -47.281 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: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -299.878551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.878551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.878551 (E_RNA) where: Base-Base interactions energy: -140.305 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.108 local terms energy: -159.465902 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -917.912335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.912335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.912335 (E_RNA) where: Base-Base interactions energy: -641.115 where: short stacking energy: -269.756 Base-Backbone interact. energy: 0.944 local terms energy: -277.741316 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -81.692 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: 494 Temperature: 0.950000 Total energy: -882.386692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.386692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.386692 (E_RNA) where: Base-Base interactions energy: -618.221 where: short stacking energy: -269.176 Base-Backbone interact. energy: -0.515 local terms energy: -263.650993 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -859.231064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.231064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.231064 (E_RNA) where: Base-Base interactions energy: -611.444 where: short stacking energy: -254.007 Base-Backbone interact. energy: -0.952 local terms energy: -246.834755 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -73.930 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -841.252963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.252963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.252963 (E_RNA) where: Base-Base interactions energy: -583.682 where: short stacking energy: -239.547 Base-Backbone interact. energy: -0.115 local terms energy: -257.456132 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -751.348815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.348815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.348815 (E_RNA) where: Base-Base interactions energy: -528.204 where: short stacking energy: -218.640 Base-Backbone interact. energy: -0.081 local terms energy: -223.063845 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -56.394 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: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -718.959395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.959395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.959395 (E_RNA) where: Base-Base interactions energy: -498.980 where: short stacking energy: -214.395 Base-Backbone interact. energy: -0.277 local terms energy: -219.703044 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -714.972944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.972944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.972944 (E_RNA) where: Base-Base interactions energy: -487.277 where: short stacking energy: -204.509 Base-Backbone interact. energy: -0.242 local terms energy: -227.454138 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -59.419 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: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -693.217421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.217421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.217421 (E_RNA) where: Base-Base interactions energy: -490.796 where: short stacking energy: -193.371 Base-Backbone interact. energy: -0.168 local terms energy: -202.253686 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -48.242 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: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -655.487999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.487999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.487999 (E_RNA) where: Base-Base interactions energy: -453.166 where: short stacking energy: -190.924 Base-Backbone interact. energy: -0.303 local terms energy: -202.019052 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -49.940 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: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -268.050930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.050930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.050930 (E_RNA) where: Base-Base interactions energy: -119.620 where: short stacking energy: -63.197 Base-Backbone interact. energy: -0.973 local terms energy: -147.458234 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -920.819930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.819930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.819930 (E_RNA) where: Base-Base interactions energy: -639.215 where: short stacking energy: -276.928 Base-Backbone interact. energy: -0.114 local terms energy: -281.490451 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -81.163 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: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -886.221180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.221180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.221180 (E_RNA) where: Base-Base interactions energy: -617.234 where: short stacking energy: -269.700 Base-Backbone interact. energy: 1.432 local terms energy: -270.419955 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -862.681297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.681297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.681297 (E_RNA) where: Base-Base interactions energy: -601.766 where: short stacking energy: -252.962 Base-Backbone interact. energy: -1.295 local terms energy: -259.621017 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -76.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -765.760363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.760363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.760363 (E_RNA) where: Base-Base interactions energy: -522.102 where: short stacking energy: -211.842 Base-Backbone interact. energy: -0.355 local terms energy: -243.303419 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -814.745027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.745027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.745027 (E_RNA) where: Base-Base interactions energy: -581.519 where: short stacking energy: -237.192 Base-Backbone interact. energy: -2.080 local terms energy: -231.145867 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -68.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -718.237971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.237971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.237971 (E_RNA) where: Base-Base interactions energy: -503.553 where: short stacking energy: -207.627 Base-Backbone interact. energy: -1.015 local terms energy: -213.669153 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -709.603280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.603280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.603280 (E_RNA) where: Base-Base interactions energy: -492.954 where: short stacking energy: -204.051 Base-Backbone interact. energy: -0.119 local terms energy: -216.529759 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -671.521853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.521853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.521853 (E_RNA) where: Base-Base interactions energy: -477.050 where: short stacking energy: -197.393 Base-Backbone interact. energy: 0.498 local terms energy: -194.970088 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -652.220412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.220412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.220412 (E_RNA) where: Base-Base interactions energy: -445.401 where: short stacking energy: -186.389 Base-Backbone interact. energy: 0.568 local terms energy: -207.387018 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -282.624997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.624997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.624997 (E_RNA) where: Base-Base interactions energy: -125.976 where: short stacking energy: -80.200 Base-Backbone interact. energy: 0.230 local terms energy: -156.879533 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -908.610798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.610798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.610798 (E_RNA) where: Base-Base interactions energy: -634.919 where: short stacking energy: -275.502 Base-Backbone interact. energy: -0.168 local terms energy: -273.523793 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -81.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -876.001094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.001094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.001094 (E_RNA) where: Base-Base interactions energy: -627.821 where: short stacking energy: -263.820 Base-Backbone interact. energy: 0.115 local terms energy: -248.295107 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -76.912 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: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -865.334118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.334118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.334118 (E_RNA) where: Base-Base interactions energy: -600.465 where: short stacking energy: -248.751 Base-Backbone interact. energy: 1.611 local terms energy: -266.480440 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -75.793 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: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -763.611032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.611032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.611032 (E_RNA) where: Base-Base interactions energy: -518.031 where: short stacking energy: -220.569 Base-Backbone interact. energy: -0.564 local terms energy: -245.016159 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -822.648323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.648323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.648323 (E_RNA) where: Base-Base interactions energy: -567.319 where: short stacking energy: -232.800 Base-Backbone interact. energy: -0.242 local terms energy: -255.087653 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -76.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -729.943544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.943544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.943544 (E_RNA) where: Base-Base interactions energy: -501.739 where: short stacking energy: -215.056 Base-Backbone interact. energy: -1.065 local terms energy: -227.139977 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -56.869 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: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -744.081908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.081908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.081908 (E_RNA) where: Base-Base interactions energy: -516.118 where: short stacking energy: -225.418 Base-Backbone interact. energy: -1.336 local terms energy: -226.628462 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -66.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -695.277698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.277698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.277698 (E_RNA) where: Base-Base interactions energy: -484.230 where: short stacking energy: -205.779 Base-Backbone interact. energy: -0.781 local terms energy: -210.267593 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -686.055858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.055858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.055858 (E_RNA) where: Base-Base interactions energy: -491.493 where: short stacking energy: -202.856 Base-Backbone interact. energy: -0.994 local terms energy: -193.568951 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -205.249667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.249667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.249667 (E_RNA) where: Base-Base interactions energy: -82.102 where: short stacking energy: -73.960 Base-Backbone interact. energy: -0.595 local terms energy: -122.553090 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -16.256 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: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -923.717371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.717371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.717371 (E_RNA) where: Base-Base interactions energy: -652.168 where: short stacking energy: -264.288 Base-Backbone interact. energy: -0.853 local terms energy: -270.696699 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -79.954 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -871.891215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.891215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.891215 (E_RNA) where: Base-Base interactions energy: -605.380 where: short stacking energy: -263.690 Base-Backbone interact. energy: -0.237 local terms energy: -266.274575 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -77.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -862.500481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.500481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.500481 (E_RNA) where: Base-Base interactions energy: -604.558 where: short stacking energy: -255.111 Base-Backbone interact. energy: -0.203 local terms energy: -257.739627 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -78.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -843.441111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.441111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.441111 (E_RNA) where: Base-Base interactions energy: -596.222 where: short stacking energy: -244.121 Base-Backbone interact. energy: -0.761 local terms energy: -246.458396 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -71.396 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -757.305768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.305768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.305768 (E_RNA) where: Base-Base interactions energy: -518.547 where: short stacking energy: -209.182 Base-Backbone interact. energy: -1.534 local terms energy: -237.224048 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -57.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -711.422457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.422457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.422457 (E_RNA) where: Base-Base interactions energy: -487.839 where: short stacking energy: -199.795 Base-Backbone interact. energy: -0.335 local terms energy: -223.247909 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -56.628 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: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -701.122431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.122431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.122431 (E_RNA) where: Base-Base interactions energy: -483.777 where: short stacking energy: -198.688 Base-Backbone interact. energy: -0.853 local terms energy: -216.492409 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -56.669 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: 497 Temperature: 1.250000 Total energy: -716.711080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.711080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.711080 (E_RNA) where: Base-Base interactions energy: -509.646 where: short stacking energy: -216.772 Base-Backbone interact. energy: -0.452 local terms energy: -206.612639 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -60.899 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: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -678.479914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.479914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.479914 (E_RNA) where: Base-Base interactions energy: -479.297 where: short stacking energy: -199.493 Base-Backbone interact. energy: -0.354 local terms energy: -198.828062 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.114 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: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -194.750768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.750768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.750768 (E_RNA) where: Base-Base interactions energy: -62.269 where: short stacking energy: -61.441 Base-Backbone interact. energy: 1.262 local terms energy: -133.743950 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: 7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -883.336047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.336047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.336047 (E_RNA) where: Base-Base interactions energy: -617.508 where: short stacking energy: -262.729 Base-Backbone interact. energy: -0.583 local terms energy: -265.245216 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -79.160 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -904.553489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.553489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.553489 (E_RNA) where: Base-Base interactions energy: -644.587 where: short stacking energy: -274.903 Base-Backbone interact. energy: -0.091 local terms energy: -259.875666 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -79.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -850.408568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.408568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.408568 (E_RNA) where: Base-Base interactions energy: -593.928 where: short stacking energy: -253.682 Base-Backbone interact. energy: -0.072 local terms energy: -256.408786 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -849.924831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.924831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.924831 (E_RNA) where: Base-Base interactions energy: -596.452 where: short stacking energy: -249.826 Base-Backbone interact. energy: -0.092 local terms energy: -253.380348 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -74.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -740.030303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.030303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.030303 (E_RNA) where: Base-Base interactions energy: -488.088 where: short stacking energy: -211.535 Base-Backbone interact. energy: -1.864 local terms energy: -250.078483 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -58.480 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: 498 Temperature: 1.150000 Total energy: -747.208635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.208635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.208635 (E_RNA) where: Base-Base interactions energy: -508.641 where: short stacking energy: -225.299 Base-Backbone interact. energy: -0.625 local terms energy: -237.942318 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -62.893 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: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -711.737262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.737262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.737262 (E_RNA) where: Base-Base interactions energy: -480.102 where: short stacking energy: -202.200 Base-Backbone interact. energy: -0.344 local terms energy: -231.291494 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -62.316 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: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -685.305853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.305853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.305853 (E_RNA) where: Base-Base interactions energy: -469.052 where: short stacking energy: -198.181 Base-Backbone interact. energy: 1.278 local terms energy: -217.532194 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -55.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -691.735336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.735336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.735336 (E_RNA) where: Base-Base interactions energy: -494.346 where: short stacking energy: -191.993 Base-Backbone interact. energy: -0.253 local terms energy: -197.136284 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -218.698124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.698124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.698124 (E_RNA) where: Base-Base interactions energy: -91.357 where: short stacking energy: -63.420 Base-Backbone interact. energy: -1.425 local terms energy: -125.916381 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: 6.076 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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -891.273346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.273346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.273346 (E_RNA) where: Base-Base interactions energy: -619.604 where: short stacking energy: -262.789 Base-Backbone interact. energy: -0.012 local terms energy: -271.657072 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -75.753 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: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -879.395893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.395893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.395893 (E_RNA) where: Base-Base interactions energy: -627.154 where: short stacking energy: -260.260 Base-Backbone interact. energy: -0.423 local terms energy: -251.818722 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -76.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -842.022320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.022320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.022320 (E_RNA) where: Base-Base interactions energy: -590.263 where: short stacking energy: -247.352 Base-Backbone interact. energy: -0.052 local terms energy: -251.708105 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -70.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -845.595124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.595124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.595124 (E_RNA) where: Base-Base interactions energy: -591.570 where: short stacking energy: -245.540 Base-Backbone interact. energy: 1.398 local terms energy: -255.423407 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -77.778 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: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -779.296079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.296079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.296079 (E_RNA) where: Base-Base interactions energy: -533.868 where: short stacking energy: -238.791 Base-Backbone interact. energy: -0.515 local terms energy: -244.913038 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -69.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -729.006948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.006948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.006948 (E_RNA) where: Base-Base interactions energy: -507.674 where: short stacking energy: -209.624 Base-Backbone interact. energy: -0.089 local terms energy: -221.243818 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -707.433938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.433938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.433938 (E_RNA) where: Base-Base interactions energy: -486.828 where: short stacking energy: -201.533 Base-Backbone interact. energy: -1.729 local terms energy: -218.877143 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -59.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -694.869400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.869400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.869400 (E_RNA) where: Base-Base interactions energy: -474.598 where: short stacking energy: -203.435 Base-Backbone interact. energy: 0.280 local terms energy: -220.551140 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -55.602 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: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -680.976297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.976297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.976297 (E_RNA) where: Base-Base interactions energy: -474.589 where: short stacking energy: -193.393 Base-Backbone interact. energy: -0.749 local terms energy: -205.637673 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -203.286764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.286764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.286764 (E_RNA) where: Base-Base interactions energy: -93.064 where: short stacking energy: -62.550 Base-Backbone interact. energy: -0.886 local terms energy: -109.336982 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: 11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -904.466423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.466423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.466423 (E_RNA) where: Base-Base interactions energy: -627.438 where: short stacking energy: -274.905 Base-Backbone interact. energy: -0.578 local terms energy: -276.450660 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -84.030 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: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -879.988081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.988081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.988081 (E_RNA) where: Base-Base interactions energy: -614.458 where: short stacking energy: -260.258 Base-Backbone interact. energy: -0.144 local terms energy: -265.386332 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -845.721425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.721425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.721425 (E_RNA) where: Base-Base interactions energy: -591.914 where: short stacking energy: -243.445 Base-Backbone interact. energy: -0.275 local terms energy: -253.531851 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -841.235948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.235948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.235948 (E_RNA) where: Base-Base interactions energy: -581.554 where: short stacking energy: -229.302 Base-Backbone interact. energy: -1.079 local terms energy: -258.602465 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -71.386 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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -763.446774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.446774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.446774 (E_RNA) where: Base-Base interactions energy: -529.500 where: short stacking energy: -232.560 Base-Backbone interact. energy: -0.154 local terms energy: -233.793044 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -731.758263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.758263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.758263 (E_RNA) where: Base-Base interactions energy: -498.307 where: short stacking energy: -208.675 Base-Backbone interact. energy: -0.194 local terms energy: -233.257430 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -700.790802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.790802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.790802 (E_RNA) where: Base-Base interactions energy: -491.800 where: short stacking energy: -192.029 Base-Backbone interact. energy: -1.019 local terms energy: -207.971552 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -690.675086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.675086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.675086 (E_RNA) where: Base-Base interactions energy: -480.026 where: short stacking energy: -198.160 Base-Backbone interact. energy: -0.716 local terms energy: -209.933287 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -660.484890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.484890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.484890 (E_RNA) where: Base-Base interactions energy: -450.508 where: short stacking energy: -184.073 Base-Backbone interact. energy: 0.867 local terms energy: -210.844060 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -210.077630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.077630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.077630 (E_RNA) where: Base-Base interactions energy: -73.037 where: short stacking energy: -49.911 Base-Backbone interact. energy: -0.602 local terms energy: -136.437888 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: 8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -909.768582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.768582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.768582 (E_RNA) where: Base-Base interactions energy: -634.073 where: short stacking energy: -264.783 Base-Backbone interact. energy: -0.198 local terms energy: -275.497352 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -83.449 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: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -869.453308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.453308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.453308 (E_RNA) where: Base-Base interactions energy: -603.077 where: short stacking energy: -258.502 Base-Backbone interact. energy: -0.639 local terms energy: -265.737803 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -75.124 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: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -848.822340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.822340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.822340 (E_RNA) where: Base-Base interactions energy: -607.041 where: short stacking energy: -255.359 Base-Backbone interact. energy: -0.215 local terms energy: -241.566252 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -73.904 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: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -827.188778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.188778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.188778 (E_RNA) where: Base-Base interactions energy: -599.398 where: short stacking energy: -248.029 Base-Backbone interact. energy: -0.458 local terms energy: -227.332950 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -69.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -776.264133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.264133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.264133 (E_RNA) where: Base-Base interactions energy: -535.725 where: short stacking energy: -246.713 Base-Backbone interact. energy: -0.170 local terms energy: -240.369157 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -731.457020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.457020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.457020 (E_RNA) where: Base-Base interactions energy: -517.456 where: short stacking energy: -225.797 Base-Backbone interact. energy: -0.254 local terms energy: -213.746622 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -57.648 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: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -715.216459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.216459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.216459 (E_RNA) where: Base-Base interactions energy: -509.125 where: short stacking energy: -198.512 Base-Backbone interact. energy: -0.950 local terms energy: -205.141216 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -725.919890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.919890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.919890 (E_RNA) where: Base-Base interactions energy: -500.778 where: short stacking energy: -209.206 Base-Backbone interact. energy: 0.712 local terms energy: -225.853634 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -56.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -659.879395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.879395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.879395 (E_RNA) where: Base-Base interactions energy: -465.860 where: short stacking energy: -194.637 Base-Backbone interact. energy: -0.569 local terms energy: -193.450654 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -222.307208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.307208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.307208 (E_RNA) where: Base-Base interactions energy: -107.354 where: short stacking energy: -66.023 Base-Backbone interact. energy: 3.487 local terms energy: -118.440190 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: 7.876 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 38845647 moves confirmed later: 42924390 all moves confirmed: 81770037 percent of confirmed moves: 10.221255 current total energy: -868.885968 recalc. total energy: -868.885968 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 40416277 moves confirmed later: 44838303 all moves confirmed: 85254580 percent of confirmed moves: 10.656823 current total energy: -825.175571 recalc. total energy: -825.175571 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 33055042 moves confirmed later: 35212875 all moves confirmed: 68267917 percent of confirmed moves: 8.533490 current total energy: -766.826002 recalc. total energy: -766.826002 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 33427734 moves confirmed later: 35736280 all moves confirmed: 69164014 percent of confirmed moves: 8.645502 current total energy: -744.859979 recalc. total energy: -744.859979 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 50832589 moves confirmed later: 58963564 all moves confirmed: 109796153 percent of confirmed moves: 13.724519 current total energy: -711.944915 recalc. total energy: -711.944915 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 52743873 moves confirmed later: 61371907 all moves confirmed: 114115780 percent of confirmed moves: 14.264473 current total energy: -655.372456 recalc. total energy: -655.372456 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 47431814 moves confirmed later: 54539113 all moves confirmed: 101970927 percent of confirmed moves: 12.746366 current total energy: -661.260801 recalc. total energy: -661.260801 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 49027002 moves confirmed later: 56591262 all moves confirmed: 105618264 percent of confirmed moves: 13.202283 current total energy: -626.595425 recalc. total energy: -626.595425 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 48620664 moves confirmed later: 55999775 all moves confirmed: 104620439 percent of confirmed moves: 13.077555 current total energy: -576.980641 recalc. total energy: -576.980641 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 85672684 moves confirmed later: 103448178 all moves confirmed: 189120862 percent of confirmed moves: 23.640108 current total energy: -134.511062 recalc. total energy: -134.511062 out arg RESULTS//1/90-044583c6_01 Time of doing 8000000 iterations: 9847.829 seconds