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/RydC-93c89dd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-93c89dd4/inputs/seq.fa: 1 curr_seq: _UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/RydC-93c89dd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-93c89dd4/inputs/seq.fa: 1 curr_seq: _UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/RydC-93c89dd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-93c89dd4/inputs/seq.fa: 1 curr_seq: _UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/RydC-93c89dd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-93c89dd4/inputs/seq.fa: 1 curr_seq: _UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/RydC-93c89dd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-93c89dd4/inputs/seq.fa: 1 curr_seq: _UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/RydC-93c89dd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-93c89dd4/inputs/seq.fa: 1 curr_seq: _UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/RydC-93c89dd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-93c89dd4/inputs/seq.fa: 1 curr_seq: _UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/RydC-93c89dd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-93c89dd4/inputs/seq.fa: 1 curr_seq: _UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/RydC-93c89dd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-93c89dd4/inputs/seq.fa: 1 curr_seq: _UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/RydC-93c89dd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-93c89dd4/inputs/seq.fa: 1 curr_seq: _UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUCCGAUGUAGACCCGUCCUCCUUCGCUGCGUCACGGGUCCUGGUUAGACGCAGGCGUUUUCU 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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: -252.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342017 (E_RNA) where: Base-Base interactions energy: -6.826 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -252.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342017 (E_RNA) where: Base-Base interactions energy: -6.826 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -252.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342017 (E_RNA) where: Base-Base interactions energy: -6.826 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -252.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342017 (E_RNA) where: Base-Base interactions energy: -6.826 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -252.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342017 (E_RNA) where: Base-Base interactions energy: -6.826 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -252.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342017 (E_RNA) where: Base-Base interactions energy: -6.826 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -252.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342017 (E_RNA) where: Base-Base interactions energy: -6.826 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -252.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342017 (E_RNA) where: Base-Base interactions energy: -6.826 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -252.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342017 (E_RNA) where: Base-Base interactions energy: -6.826 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -252.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342017 (E_RNA) where: Base-Base interactions energy: -6.826 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -364.818409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.818409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818409 (E_RNA) where: Base-Base interactions energy: -173.875 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.165 local terms energy: -190.778220 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -334.283845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.283845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.283845 (E_RNA) where: Base-Base interactions energy: -163.180 where: short stacking energy: -118.004 Base-Backbone interact. energy: 0.120 local terms energy: -171.223585 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -22.816 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -355.935743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.935743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.935743 (E_RNA) where: Base-Base interactions energy: -177.695 where: short stacking energy: -133.598 Base-Backbone interact. energy: -0.916 local terms energy: -177.324893 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -297.234870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.234870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.234870 (E_RNA) where: Base-Base interactions energy: -155.932 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.385 local terms energy: -140.918103 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -282.857312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.857312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.857312 (E_RNA) where: Base-Base interactions energy: -123.110 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.607 local terms energy: -159.139961 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -21.371 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -254.837665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.837665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.837665 (E_RNA) where: Base-Base interactions energy: -14.915 where: short stacking energy: -14.915 Base-Backbone interact. energy: -0.000 local terms energy: -239.922783 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -265.253962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.253962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.253962 (E_RNA) where: Base-Base interactions energy: -133.029 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.360 local terms energy: -131.865089 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -14.798 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: 2 Temperature: 1.250000 Total energy: -253.536060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.536060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.536060 (E_RNA) where: Base-Base interactions energy: -15.059 where: short stacking energy: -15.059 Base-Backbone interact. energy: -0.000 local terms energy: -238.476957 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -26.646 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -254.368990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.368990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.368990 (E_RNA) where: Base-Base interactions energy: -15.610 where: short stacking energy: -15.610 Base-Backbone interact. energy: -0.000 local terms energy: -238.759098 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -52.263 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -256.899006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.899006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.899006 (E_RNA) where: Base-Base interactions energy: -30.328 where: short stacking energy: -30.328 Base-Backbone interact. energy: -0.000 local terms energy: -226.571121 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -365.929224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.929224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.929224 (E_RNA) where: Base-Base interactions energy: -168.129 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.169 local terms energy: -197.631071 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -42.903 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -414.639743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.639743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.639743 (E_RNA) where: Base-Base interactions energy: -242.094 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.438 local terms energy: -172.107186 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -382.665555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.665555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.665555 (E_RNA) where: Base-Base interactions energy: -221.470 where: short stacking energy: -108.147 Base-Backbone interact. energy: 0.765 local terms energy: -161.960513 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -19.979 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -361.220034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.220034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.220034 (E_RNA) where: Base-Base interactions energy: -190.942 where: short stacking energy: -119.170 Base-Backbone interact. energy: -1.119 local terms energy: -169.158897 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -21.288 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -277.043162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.043162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.043162 (E_RNA) where: Base-Base interactions energy: -129.148 where: short stacking energy: -110.562 Base-Backbone interact. energy: -1.902 local terms energy: -145.993714 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -317.103619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.103619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.103619 (E_RNA) where: Base-Base interactions energy: -172.934 where: short stacking energy: -91.125 Base-Backbone interact. energy: -0.458 local terms energy: -143.712113 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -271.695465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.695465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.695465 (E_RNA) where: Base-Base interactions energy: -107.357 where: short stacking energy: -76.756 Base-Backbone interact. energy: -1.449 local terms energy: -162.889732 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -222.760045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.760045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.760045 (E_RNA) where: Base-Base interactions energy: -108.892 where: short stacking energy: -55.792 Base-Backbone interact. energy: -0.115 local terms energy: -113.752785 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: 4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -264.578113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.578113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.578113 (E_RNA) where: Base-Base interactions energy: -145.816 where: short stacking energy: -78.606 Base-Backbone interact. energy: -1.322 local terms energy: -117.439982 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -182.851513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.851513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.851513 (E_RNA) where: Base-Base interactions energy: -70.443 where: short stacking energy: -38.344 Base-Backbone interact. energy: -1.232 local terms energy: -111.175932 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: 14.345 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -432.958920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.958920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.958920 (E_RNA) where: Base-Base interactions energy: -232.815 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.221 local terms energy: -199.923113 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -370.877428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.877428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.877428 (E_RNA) where: Base-Base interactions energy: -188.820 where: short stacking energy: -157.986 Base-Backbone interact. energy: 0.373 local terms energy: -182.430250 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.077821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.077821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.077821 (E_RNA) where: Base-Base interactions energy: -243.975 where: short stacking energy: -128.863 Base-Backbone interact. energy: -0.795 local terms energy: -167.308206 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -388.078614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.078614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.078614 (E_RNA) where: Base-Base interactions energy: -201.196 where: short stacking energy: -128.676 Base-Backbone interact. energy: -1.757 local terms energy: -185.125890 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -345.003687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.003687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.003687 (E_RNA) where: Base-Base interactions energy: -191.586 where: short stacking energy: -119.739 Base-Backbone interact. energy: -0.588 local terms energy: -152.829893 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -289.097367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.097367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.097367 (E_RNA) where: Base-Base interactions energy: -139.677 where: short stacking energy: -88.835 Base-Backbone interact. energy: 1.636 local terms energy: -151.056753 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -221.383860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.383860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.383860 (E_RNA) where: Base-Base interactions energy: -92.519 where: short stacking energy: -64.333 Base-Backbone interact. energy: 0.997 local terms energy: -129.862015 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -3.195 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -244.663091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.663091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.663091 (E_RNA) where: Base-Base interactions energy: -118.490 where: short stacking energy: -82.016 Base-Backbone interact. energy: -0.697 local terms energy: -125.476521 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -7.669 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -286.461625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.461625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.461625 (E_RNA) where: Base-Base interactions energy: -146.587 where: short stacking energy: -67.628 Base-Backbone interact. energy: -2.568 local terms energy: -137.305799 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -194.748521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.748521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.748521 (E_RNA) where: Base-Base interactions energy: -68.830 where: short stacking energy: -63.819 Base-Backbone interact. energy: -0.518 local terms energy: -125.400534 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -486.004179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.004179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.004179 (E_RNA) where: Base-Base interactions energy: -283.916 where: short stacking energy: -165.777 Base-Backbone interact. energy: 0.641 local terms energy: -202.729819 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -39.379 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -456.150104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.150104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.150104 (E_RNA) where: Base-Base interactions energy: -286.213 where: short stacking energy: -127.342 Base-Backbone interact. energy: -2.303 local terms energy: -167.634599 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -399.240947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.240947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.240947 (E_RNA) where: Base-Base interactions energy: -226.583 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.447 local terms energy: -172.211102 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -389.913711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.913711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.913711 (E_RNA) where: Base-Base interactions energy: -215.936 where: short stacking energy: -126.246 Base-Backbone interact. energy: -0.507 local terms energy: -173.470852 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -30.076 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: 5 Temperature: 1.100000 Total energy: -345.464644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.464644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.464644 (E_RNA) where: Base-Base interactions energy: -202.748 where: short stacking energy: -122.089 Base-Backbone interact. energy: 1.385 local terms energy: -144.100942 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -324.134453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.134453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.134453 (E_RNA) where: Base-Base interactions energy: -161.686 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.192 local terms energy: -162.256386 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -225.995267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.995267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.995267 (E_RNA) where: Base-Base interactions energy: -87.556 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.323 local terms energy: -138.116464 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -256.651920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.651920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.651920 (E_RNA) where: Base-Base interactions energy: -121.142 where: short stacking energy: -65.878 Base-Backbone interact. energy: 3.093 local terms energy: -138.602518 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -233.153838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.153838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.153838 (E_RNA) where: Base-Base interactions energy: -102.647 where: short stacking energy: -57.957 Base-Backbone interact. energy: -1.798 local terms energy: -128.709221 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: 2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -194.033747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.033747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.033747 (E_RNA) where: Base-Base interactions energy: -91.543 where: short stacking energy: -54.081 Base-Backbone interact. energy: -0.891 local terms energy: -101.600005 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: 2.873 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: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -512.840364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.840364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.840364 (E_RNA) where: Base-Base interactions energy: -295.294 where: short stacking energy: -183.870 Base-Backbone interact. energy: -0.436 local terms energy: -217.110509 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -30.685 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -475.113988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.113988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.113988 (E_RNA) where: Base-Base interactions energy: -289.045 where: short stacking energy: -146.888 Base-Backbone interact. energy: -1.844 local terms energy: -184.225264 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -407.597978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.597978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.597978 (E_RNA) where: Base-Base interactions energy: -232.968 where: short stacking energy: -127.125 Base-Backbone interact. energy: -1.303 local terms energy: -173.326663 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -390.547752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.547752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.547752 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -130.933 Base-Backbone interact. energy: 0.393 local terms energy: -187.279044 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -375.626864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.626864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.626864 (E_RNA) where: Base-Base interactions energy: -212.323 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.231 local terms energy: -163.072191 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -26.124 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: 6 Temperature: 1.150000 Total energy: -324.562801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.562801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.562801 (E_RNA) where: Base-Base interactions energy: -186.674 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.844 local terms energy: -137.044843 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -238.486400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.486400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.486400 (E_RNA) where: Base-Base interactions energy: -110.320 where: short stacking energy: -63.112 Base-Backbone interact. energy: -1.771 local terms energy: -126.395485 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: 0.707 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: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -237.998567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.998567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.998567 (E_RNA) where: Base-Base interactions energy: -86.990 where: short stacking energy: -80.857 Base-Backbone interact. energy: -0.662 local terms energy: -150.346164 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -258.283069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.283069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.283069 (E_RNA) where: Base-Base interactions energy: -125.067 where: short stacking energy: -85.732 Base-Backbone interact. energy: -0.389 local terms energy: -132.827543 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -12.154 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -197.010444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.010444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.010444 (E_RNA) where: Base-Base interactions energy: -67.437 where: short stacking energy: -51.037 Base-Backbone interact. energy: -0.904 local terms energy: -128.669696 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -496.340846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.340846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.340846 (E_RNA) where: Base-Base interactions energy: -310.511 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.053 local terms energy: -185.776816 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -447.935231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.935231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.935231 (E_RNA) where: Base-Base interactions energy: -275.617 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.629 local terms energy: -171.688828 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -30.775 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: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -459.943440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.943440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.943440 (E_RNA) where: Base-Base interactions energy: -273.524 where: short stacking energy: -149.124 Base-Backbone interact. energy: -1.501 local terms energy: -184.918261 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -392.904137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.904137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.904137 (E_RNA) where: Base-Base interactions energy: -239.653 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.352 local terms energy: -152.899375 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -354.202598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.202598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.202598 (E_RNA) where: Base-Base interactions energy: -186.235 where: short stacking energy: -123.331 Base-Backbone interact. energy: -0.872 local terms energy: -167.095754 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -331.877674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.877674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.877674 (E_RNA) where: Base-Base interactions energy: -190.125 where: short stacking energy: -84.652 Base-Backbone interact. energy: 0.763 local terms energy: -142.516059 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -226.231151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.231151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.231151 (E_RNA) where: Base-Base interactions energy: -82.214 where: short stacking energy: -70.693 Base-Backbone interact. energy: -0.836 local terms energy: -143.181189 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -310.441710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.441710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.441710 (E_RNA) where: Base-Base interactions energy: -174.922 where: short stacking energy: -99.852 Base-Backbone interact. energy: 0.214 local terms energy: -135.733783 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -212.816400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.816400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.816400 (E_RNA) where: Base-Base interactions energy: -100.069 where: short stacking energy: -87.148 Base-Backbone interact. energy: 1.408 local terms energy: -114.154957 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -11.130 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -199.654511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.654511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.654511 (E_RNA) where: Base-Base interactions energy: -97.686 where: short stacking energy: -53.785 Base-Backbone interact. energy: -1.104 local terms energy: -100.864400 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: 2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -556.134686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.134686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.134686 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -157.991 Base-Backbone interact. energy: -2.020 local terms energy: -198.736174 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -42.271 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -522.809721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.809721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.809721 (E_RNA) where: Base-Base interactions energy: -335.741 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.863 local terms energy: -186.205534 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -463.395305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.395305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.395305 (E_RNA) where: Base-Base interactions energy: -271.725 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.671 local terms energy: -190.999903 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -413.394822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.394822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.394822 (E_RNA) where: Base-Base interactions energy: -228.155 where: short stacking energy: -143.861 Base-Backbone interact. energy: -1.816 local terms energy: -183.423361 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -374.009982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.009982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.009982 (E_RNA) where: Base-Base interactions energy: -210.240 where: short stacking energy: -123.964 Base-Backbone interact. energy: 0.424 local terms energy: -164.193505 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -335.630650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.630650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.630650 (E_RNA) where: Base-Base interactions energy: -180.258 where: short stacking energy: -94.213 Base-Backbone interact. energy: -1.271 local terms energy: -154.101320 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -328.902035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.902035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.902035 (E_RNA) where: Base-Base interactions energy: -165.048 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.398 local terms energy: -163.455696 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -23.476 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -224.818446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.818446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.818446 (E_RNA) where: Base-Base interactions energy: -85.886 where: short stacking energy: -65.858 Base-Backbone interact. energy: 1.668 local terms energy: -140.600338 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -210.317669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.317669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.317669 (E_RNA) where: Base-Base interactions energy: -65.776 where: short stacking energy: -51.644 Base-Backbone interact. energy: -0.844 local terms energy: -143.697545 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -2.007 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: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -186.137246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.137246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.137246 (E_RNA) where: Base-Base interactions energy: -70.881 where: short stacking energy: -65.009 Base-Backbone interact. energy: -0.175 local terms energy: -115.081735 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -548.951267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.951267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.951267 (E_RNA) where: Base-Base interactions energy: -361.250 where: short stacking energy: -160.143 Base-Backbone interact. energy: 0.874 local terms energy: -188.575332 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -537.572541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.572541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.572541 (E_RNA) where: Base-Base interactions energy: -333.781 where: short stacking energy: -182.683 Base-Backbone interact. energy: -1.702 local terms energy: -202.089587 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -559.330027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.330027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330027 (E_RNA) where: Base-Base interactions energy: -357.289 where: short stacking energy: -176.613 Base-Backbone interact. energy: -1.632 local terms energy: -200.409755 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -39.831 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -406.736258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.736258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.736258 (E_RNA) where: Base-Base interactions energy: -246.274 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.581 local terms energy: -159.881482 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -479.053965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.053965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.053965 (E_RNA) where: Base-Base interactions energy: -294.831 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.486 local terms energy: -183.737259 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -39.032 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -349.115038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.115038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.115038 (E_RNA) where: Base-Base interactions energy: -191.589 where: short stacking energy: -111.263 Base-Backbone interact. energy: 0.226 local terms energy: -157.752113 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -297.163333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.163333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.163333 (E_RNA) where: Base-Base interactions energy: -156.152 where: short stacking energy: -93.629 Base-Backbone interact. energy: 0.007 local terms energy: -141.018740 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -253.907746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.907746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.907746 (E_RNA) where: Base-Base interactions energy: -120.707 where: short stacking energy: -84.392 Base-Backbone interact. energy: -0.972 local terms energy: -132.228946 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -198.660764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.660764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.660764 (E_RNA) where: Base-Base interactions energy: -69.899 where: short stacking energy: -58.577 Base-Backbone interact. energy: -1.861 local terms energy: -126.901189 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -204.527261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.527261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.527261 (E_RNA) where: Base-Base interactions energy: -85.474 where: short stacking energy: -82.623 Base-Backbone interact. energy: 4.547 local terms energy: -123.600917 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -575.157499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157499 (E_RNA) where: Base-Base interactions energy: -369.112 where: short stacking energy: -184.903 Base-Backbone interact. energy: -1.106 local terms energy: -204.939637 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.371 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -563.378476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378476 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -165.824 Base-Backbone interact. energy: -1.558 local terms energy: -187.662332 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -557.365500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.365500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365500 (E_RNA) where: Base-Base interactions energy: -366.193 where: short stacking energy: -154.416 Base-Backbone interact. energy: 1.432 local terms energy: -192.604691 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -458.793350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.793350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.793350 (E_RNA) where: Base-Base interactions energy: -297.307 where: short stacking energy: -145.096 Base-Backbone interact. energy: 2.547 local terms energy: -164.033586 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -18.300 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: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -485.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.214263 (E_RNA) where: Base-Base interactions energy: -315.294 where: short stacking energy: -147.239 Base-Backbone interact. energy: -0.950 local terms energy: -168.969911 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -342.009636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.009636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.009636 (E_RNA) where: Base-Base interactions energy: -182.660 where: short stacking energy: -103.875 Base-Backbone interact. energy: -0.455 local terms energy: -158.894751 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -289.348358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.348358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.348358 (E_RNA) where: Base-Base interactions energy: -132.576 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.416 local terms energy: -156.356533 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -251.299656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.299656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.299656 (E_RNA) where: Base-Base interactions energy: -108.369 where: short stacking energy: -77.765 Base-Backbone interact. energy: 1.491 local terms energy: -144.421550 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -201.136242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.136242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.136242 (E_RNA) where: Base-Base interactions energy: -80.068 where: short stacking energy: -67.464 Base-Backbone interact. energy: 0.820 local terms energy: -121.887701 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: 1.237 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -188.626935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.626935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.626935 (E_RNA) where: Base-Base interactions energy: -67.231 where: short stacking energy: -65.710 Base-Backbone interact. energy: -1.477 local terms energy: -119.918931 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: 4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -573.287465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.287465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287465 (E_RNA) where: Base-Base interactions energy: -380.017 where: short stacking energy: -169.567 Base-Backbone interact. energy: -1.785 local terms energy: -191.484904 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -578.555830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555830 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.485 local terms energy: -196.641603 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -545.556771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.556771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.556771 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.563 local terms energy: -186.658392 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -37.154 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -472.316973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.316973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.316973 (E_RNA) where: Base-Base interactions energy: -291.019 where: short stacking energy: -125.621 Base-Backbone interact. energy: 1.738 local terms energy: -183.036257 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -35.921 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -470.782058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.782058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.782058 (E_RNA) where: Base-Base interactions energy: -290.105 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.572 local terms energy: -180.104608 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -40.492 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: 11 Temperature: 1.150000 Total energy: -332.871181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.871181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.871181 (E_RNA) where: Base-Base interactions energy: -177.714 where: short stacking energy: -114.743 Base-Backbone interact. energy: -2.499 local terms energy: -152.658793 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -16.061 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: 11 Temperature: 1.200000 Total energy: -317.610030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.610030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.610030 (E_RNA) where: Base-Base interactions energy: -171.302 where: short stacking energy: -120.086 Base-Backbone interact. energy: -0.812 local terms energy: -145.496181 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -213.313849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.313849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.313849 (E_RNA) where: Base-Base interactions energy: -109.197 where: short stacking energy: -61.019 Base-Backbone interact. energy: 6.536 local terms energy: -110.652236 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -191.065564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.065564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.065564 (E_RNA) where: Base-Base interactions energy: -70.245 where: short stacking energy: -59.619 Base-Backbone interact. energy: -1.257 local terms energy: -119.563011 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: 3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -183.804784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.804784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.804784 (E_RNA) where: Base-Base interactions energy: -72.242 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.557 local terms energy: -111.005672 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: 0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -610.364246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.364246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.364246 (E_RNA) where: Base-Base interactions energy: -406.207 where: short stacking energy: -188.474 Base-Backbone interact. energy: -2.306 local terms energy: -201.851119 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -572.057862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.057862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.057862 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -173.232 Base-Backbone interact. energy: -1.091 local terms energy: -203.036071 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -549.375186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.375186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.375186 (E_RNA) where: Base-Base interactions energy: -349.665 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.465 local terms energy: -199.244818 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -488.653287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.653287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.653287 (E_RNA) where: Base-Base interactions energy: -327.408 where: short stacking energy: -132.153 Base-Backbone interact. energy: -1.224 local terms energy: -160.021137 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -26.227 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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -520.655691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.655691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.655691 (E_RNA) where: Base-Base interactions energy: -341.685 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.339 local terms energy: -178.632402 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -46.773 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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -316.513710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.513710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.513710 (E_RNA) where: Base-Base interactions energy: -188.425 where: short stacking energy: -95.493 Base-Backbone interact. energy: -1.017 local terms energy: -127.072082 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -17.827 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: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -396.129236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.129236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.129236 (E_RNA) where: Base-Base interactions energy: -242.543 where: short stacking energy: -132.919 Base-Backbone interact. energy: 0.776 local terms energy: -154.362549 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -29.717 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -223.379847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.379847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.379847 (E_RNA) where: Base-Base interactions energy: -89.368 where: short stacking energy: -73.684 Base-Backbone interact. energy: -1.055 local terms energy: -132.956739 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -196.671272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.671272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.671272 (E_RNA) where: Base-Base interactions energy: -72.438 where: short stacking energy: -70.761 Base-Backbone interact. energy: -0.612 local terms energy: -123.621688 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -190.914619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.914619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.914619 (E_RNA) where: Base-Base interactions energy: -72.843 where: short stacking energy: -50.398 Base-Backbone interact. energy: -1.826 local terms energy: -116.245684 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: 1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -651.548452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.548452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.548452 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -186.335 Base-Backbone interact. energy: -1.902 local terms energy: -214.276583 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -49.185 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: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -577.092724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.092724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.092724 (E_RNA) where: Base-Base interactions energy: -369.337 where: short stacking energy: -177.111 Base-Backbone interact. energy: -0.578 local terms energy: -207.177545 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -567.322308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322308 (E_RNA) where: Base-Base interactions energy: -381.072 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.695 local terms energy: -185.554713 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -19.887 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: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -533.368005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.368005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.368005 (E_RNA) where: Base-Base interactions energy: -362.722 where: short stacking energy: -149.508 Base-Backbone interact. energy: -1.090 local terms energy: -169.556778 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -538.499997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.499997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.499997 (E_RNA) where: Base-Base interactions energy: -354.782 where: short stacking energy: -158.019 Base-Backbone interact. energy: 0.793 local terms energy: -184.511161 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -426.672654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.672654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.672654 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -126.969 Base-Backbone interact. energy: -1.490 local terms energy: -169.822594 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -341.269189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.269189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.269189 (E_RNA) where: Base-Base interactions energy: -197.107 where: short stacking energy: -109.569 Base-Backbone interact. energy: -2.680 local terms energy: -141.482160 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -237.584761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.584761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.584761 (E_RNA) where: Base-Base interactions energy: -104.373 where: short stacking energy: -74.454 Base-Backbone interact. energy: 4.198 local terms energy: -137.410445 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -216.242272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.242272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.242272 (E_RNA) where: Base-Base interactions energy: -97.541 where: short stacking energy: -74.711 Base-Backbone interact. energy: 0.668 local terms energy: -119.369535 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -13.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -197.894227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.894227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.894227 (E_RNA) where: Base-Base interactions energy: -101.172 where: short stacking energy: -71.542 Base-Backbone interact. energy: 1.535 local terms energy: -98.256529 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: 4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -645.352127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.352127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.352127 (E_RNA) where: Base-Base interactions energy: -449.127 where: short stacking energy: -177.009 Base-Backbone interact. energy: 0.991 local terms energy: -197.216193 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -581.277201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.277201 (E_RNA) where: Base-Base interactions energy: -377.471 where: short stacking energy: -181.977 Base-Backbone interact. energy: 0.598 local terms energy: -204.404781 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -48.189 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -559.386247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.386247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386247 (E_RNA) where: Base-Base interactions energy: -369.761 where: short stacking energy: -171.077 Base-Backbone interact. energy: -1.498 local terms energy: -188.126941 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -44.226 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -485.165860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.165860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.165860 (E_RNA) where: Base-Base interactions energy: -324.280 where: short stacking energy: -138.667 Base-Backbone interact. energy: -0.790 local terms energy: -160.095848 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -515.846833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.846833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846833 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.261 local terms energy: -174.158921 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -464.163578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.163578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.163578 (E_RNA) where: Base-Base interactions energy: -297.741 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.394 local terms energy: -166.029118 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -319.299289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.299289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.299289 (E_RNA) where: Base-Base interactions energy: -170.589 where: short stacking energy: -102.774 Base-Backbone interact. energy: -0.641 local terms energy: -148.069134 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -18.864 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -238.132716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.132716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.132716 (E_RNA) where: Base-Base interactions energy: -116.048 where: short stacking energy: -85.824 Base-Backbone interact. energy: -0.020 local terms energy: -122.064573 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -208.471817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.471817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.471817 (E_RNA) where: Base-Base interactions energy: -73.681 where: short stacking energy: -69.066 Base-Backbone interact. energy: 0.628 local terms energy: -135.419440 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -186.389970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.389970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.389970 (E_RNA) where: Base-Base interactions energy: -67.390 where: short stacking energy: -56.585 Base-Backbone interact. energy: -0.411 local terms energy: -118.589292 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -633.466404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.466404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.466404 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -182.043 Base-Backbone interact. energy: -1.801 local terms energy: -199.838231 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.664 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -581.474062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.474062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.474062 (E_RNA) where: Base-Base interactions energy: -383.699 where: short stacking energy: -165.772 Base-Backbone interact. energy: 1.530 local terms energy: -199.304868 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -45.041 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -579.905612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.905612 (E_RNA) where: Base-Base interactions energy: -377.883 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.654 local terms energy: -201.368465 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -535.625224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.625224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625224 (E_RNA) where: Base-Base interactions energy: -346.647 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.751 local terms energy: -188.227409 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -510.057589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.057589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057589 (E_RNA) where: Base-Base interactions energy: -340.934 where: short stacking energy: -131.730 Base-Backbone interact. energy: -0.341 local terms energy: -168.782899 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -442.796525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.796525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.796525 (E_RNA) where: Base-Base interactions energy: -272.577 where: short stacking energy: -136.983 Base-Backbone interact. energy: 0.225 local terms energy: -170.444529 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -347.441597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.441597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.441597 (E_RNA) where: Base-Base interactions energy: -173.300 where: short stacking energy: -103.011 Base-Backbone interact. energy: -1.360 local terms energy: -172.781510 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -20.660 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -212.192097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.192097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.192097 (E_RNA) where: Base-Base interactions energy: -77.621 where: short stacking energy: -62.505 Base-Backbone interact. energy: 2.103 local terms energy: -136.674642 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -213.219170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.219170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.219170 (E_RNA) where: Base-Base interactions energy: -84.856 where: short stacking energy: -65.989 Base-Backbone interact. energy: -0.585 local terms energy: -127.778070 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -190.098260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.098260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.098260 (E_RNA) where: Base-Base interactions energy: -72.493 where: short stacking energy: -56.856 Base-Backbone interact. energy: -0.495 local terms energy: -117.110461 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -632.904205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.904205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.904205 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -189.926 Base-Backbone interact. energy: -2.195 local terms energy: -201.024851 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -571.616334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616334 (E_RNA) where: Base-Base interactions energy: -392.864 where: short stacking energy: -163.056 Base-Backbone interact. energy: 2.119 local terms energy: -180.870443 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -571.169926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.169926 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -175.860 Base-Backbone interact. energy: 1.610 local terms energy: -200.219667 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -45.930 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -549.875059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.875059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.875059 (E_RNA) where: Base-Base interactions energy: -355.990 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.373 local terms energy: -193.511888 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -39.143 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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -506.596423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.596423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.596423 (E_RNA) where: Base-Base interactions energy: -343.358 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.093 local terms energy: -163.145314 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -24.045 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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -447.419569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.419569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.419569 (E_RNA) where: Base-Base interactions energy: -274.814 where: short stacking energy: -145.873 Base-Backbone interact. energy: -1.040 local terms energy: -171.566338 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -44.747 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: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -319.113199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.113199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.113199 (E_RNA) where: Base-Base interactions energy: -174.305 where: short stacking energy: -89.172 Base-Backbone interact. energy: -0.358 local terms energy: -144.449692 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -225.744418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.744418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.744418 (E_RNA) where: Base-Base interactions energy: -90.994 where: short stacking energy: -77.859 Base-Backbone interact. energy: -0.565 local terms energy: -134.186019 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -10.612 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -204.687985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.687985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.687985 (E_RNA) where: Base-Base interactions energy: -88.027 where: short stacking energy: -70.663 Base-Backbone interact. energy: 0.397 local terms energy: -117.057355 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -186.134564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.134564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.134564 (E_RNA) where: Base-Base interactions energy: -69.626 where: short stacking energy: -54.893 Base-Backbone interact. energy: -1.083 local terms energy: -115.425790 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: 3.308 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: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -626.723866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.723866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.723866 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -174.426 Base-Backbone interact. energy: 1.244 local terms energy: -196.632920 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -591.407257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.407257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407257 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -180.843 Base-Backbone interact. energy: -0.990 local terms energy: -187.566233 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.173 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -594.010005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.010005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010005 (E_RNA) where: Base-Base interactions energy: -382.259 where: short stacking energy: -197.603 Base-Backbone interact. energy: 2.397 local terms energy: -214.148175 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -53.561 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -569.332092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.332092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.332092 (E_RNA) where: Base-Base interactions energy: -361.096 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.057 local terms energy: -208.178537 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -50.694 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: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -504.642240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.642240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.642240 (E_RNA) where: Base-Base interactions energy: -336.532 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.196 local terms energy: -167.914361 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -451.953113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.953113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.953113 (E_RNA) where: Base-Base interactions energy: -283.604 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.984 local terms energy: -167.365229 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -32.097 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -323.164335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.164335 (E_RNA) where: Base-Base interactions energy: -198.768 where: short stacking energy: -105.373 Base-Backbone interact. energy: 4.299 local terms energy: -128.695393 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -12.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -213.343166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.343166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.343166 (E_RNA) where: Base-Base interactions energy: -78.066 where: short stacking energy: -59.480 Base-Backbone interact. energy: 1.204 local terms energy: -136.481235 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.687 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -197.436736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.436736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.436736 (E_RNA) where: Base-Base interactions energy: -82.899 where: short stacking energy: -69.230 Base-Backbone interact. energy: 0.816 local terms energy: -115.353739 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: 1.966 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -188.872380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.872380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.872380 (E_RNA) where: Base-Base interactions energy: -77.910 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.622 local terms energy: -110.341002 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -628.350753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.350753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.350753 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -170.813 Base-Backbone interact. energy: -1.385 local terms energy: -191.119232 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -596.571642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.571642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.571642 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -176.737 Base-Backbone interact. energy: -1.015 local terms energy: -200.470009 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -573.674187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674187 (E_RNA) where: Base-Base interactions energy: -368.943 where: short stacking energy: -178.500 Base-Backbone interact. energy: -3.027 local terms energy: -201.704201 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -560.806218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.806218 (E_RNA) where: Base-Base interactions energy: -357.827 where: short stacking energy: -178.213 Base-Backbone interact. energy: 0.030 local terms energy: -203.009842 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -513.937833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.937833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.937833 (E_RNA) where: Base-Base interactions energy: -342.373 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.198 local terms energy: -171.366054 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -436.940912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.940912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.940912 (E_RNA) where: Base-Base interactions energy: -279.326 where: short stacking energy: -138.907 Base-Backbone interact. energy: 1.163 local terms energy: -158.778024 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -382.064158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.064158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.064158 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.308 local terms energy: -152.763907 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -231.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.707536 (E_RNA) where: Base-Base interactions energy: -101.052 where: short stacking energy: -80.405 Base-Backbone interact. energy: -0.972 local terms energy: -129.683803 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -203.607556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.607556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.607556 (E_RNA) where: Base-Base interactions energy: -83.676 where: short stacking energy: -55.550 Base-Backbone interact. energy: -2.225 local terms energy: -117.706379 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: 0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -196.223172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.223172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.223172 (E_RNA) where: Base-Base interactions energy: -74.988 where: short stacking energy: -51.039 Base-Backbone interact. energy: 4.045 local terms energy: -125.279991 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -647.140997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.140997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.140997 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -178.402 Base-Backbone interact. energy: 0.292 local terms energy: -206.837086 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -45.740 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -585.463709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.463709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.463709 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -191.698 Base-Backbone interact. energy: -0.326 local terms energy: -208.220336 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -58.782 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -556.573964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.573964 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.337 local terms energy: -199.770178 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -520.752627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.752627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.752627 (E_RNA) where: Base-Base interactions energy: -355.253 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.604 local terms energy: -164.895978 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -570.748348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.748348 (E_RNA) where: Base-Base interactions energy: -365.958 where: short stacking energy: -175.835 Base-Backbone interact. energy: -0.202 local terms energy: -204.588239 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -431.788982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.788982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.788982 (E_RNA) where: Base-Base interactions energy: -266.625 where: short stacking energy: -132.970 Base-Backbone interact. energy: -0.644 local terms energy: -164.520339 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -378.599898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.599898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.599898 (E_RNA) where: Base-Base interactions energy: -227.043 where: short stacking energy: -100.039 Base-Backbone interact. energy: -0.333 local terms energy: -151.223594 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -209.664334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.664334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.664334 (E_RNA) where: Base-Base interactions energy: -75.388 where: short stacking energy: -72.632 Base-Backbone interact. energy: 1.200 local terms energy: -135.476379 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -5.891 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: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -192.073757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.073757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.073757 (E_RNA) where: Base-Base interactions energy: -73.447 where: short stacking energy: -63.979 Base-Backbone interact. energy: 1.242 local terms energy: -119.868277 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -203.457039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.457039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.457039 (E_RNA) where: Base-Base interactions energy: -85.894 where: short stacking energy: -66.996 Base-Backbone interact. energy: 0.260 local terms energy: -117.822573 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -5.107 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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -644.160551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.160551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.160551 (E_RNA) where: Base-Base interactions energy: -438.532 where: short stacking energy: -184.359 Base-Backbone interact. energy: 1.679 local terms energy: -207.307495 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -586.064690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.064690 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -180.333 Base-Backbone interact. energy: 1.050 local terms energy: -213.847198 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -537.243935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.243935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.243935 (E_RNA) where: Base-Base interactions energy: -341.630 where: short stacking energy: -161.514 Base-Backbone interact. energy: -1.535 local terms energy: -194.078653 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -483.350744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.350744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.350744 (E_RNA) where: Base-Base interactions energy: -317.537 where: short stacking energy: -166.726 Base-Backbone interact. energy: 0.942 local terms energy: -166.756256 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -608.586351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.586351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.586351 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -180.529 Base-Backbone interact. energy: -0.241 local terms energy: -206.497439 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -52.562 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: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -453.654317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.654317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.654317 (E_RNA) where: Base-Base interactions energy: -281.845 where: short stacking energy: -137.612 Base-Backbone interact. energy: -2.157 local terms energy: -169.651987 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -383.868324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.868324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.868324 (E_RNA) where: Base-Base interactions energy: -241.032 where: short stacking energy: -112.180 Base-Backbone interact. energy: 1.776 local terms energy: -144.612330 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -243.297454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.297454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.297454 (E_RNA) where: Base-Base interactions energy: -95.624 where: short stacking energy: -80.902 Base-Backbone interact. energy: -1.447 local terms energy: -146.226433 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -214.941270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.941270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.941270 (E_RNA) where: Base-Base interactions energy: -91.280 where: short stacking energy: -63.540 Base-Backbone interact. energy: -1.019 local terms energy: -122.642527 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -172.238714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.238714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.238714 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -51.696 Base-Backbone interact. energy: -1.365 local terms energy: -111.525894 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: 7.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -646.087807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.087807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.087807 (E_RNA) where: Base-Base interactions energy: -445.328 where: short stacking energy: -185.398 Base-Backbone interact. energy: -0.149 local terms energy: -200.610238 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -48.768 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -592.295846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295846 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -190.395 Base-Backbone interact. energy: -0.309 local terms energy: -209.833807 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -46.597 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -532.657901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.657901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.657901 (E_RNA) where: Base-Base interactions energy: -347.600 where: short stacking energy: -160.157 Base-Backbone interact. energy: -1.757 local terms energy: -183.301644 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -592.785551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.785551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.785551 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.674 local terms energy: -198.037348 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -483.579438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.579438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.579438 (E_RNA) where: Base-Base interactions energy: -312.386 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.508 local terms energy: -170.685320 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -500.426019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.426019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.426019 (E_RNA) where: Base-Base interactions energy: -316.628 where: short stacking energy: -148.117 Base-Backbone interact. energy: 0.420 local terms energy: -184.217473 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -406.669808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.669808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.669808 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -133.059 Base-Backbone interact. energy: -1.042 local terms energy: -154.397713 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -28.072 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: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -225.816345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.816345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.816345 (E_RNA) where: Base-Base interactions energy: -83.939 where: short stacking energy: -70.294 Base-Backbone interact. energy: 0.172 local terms energy: -142.049575 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -18.666 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: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -241.025644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.025644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.025644 (E_RNA) where: Base-Base interactions energy: -105.829 where: short stacking energy: -92.878 Base-Backbone interact. energy: 0.705 local terms energy: -135.901546 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -13.300 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: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -189.948715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.948715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.948715 (E_RNA) where: Base-Base interactions energy: -64.080 where: short stacking energy: -52.073 Base-Backbone interact. energy: -0.990 local terms energy: -124.878526 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -0.538 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: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -661.862114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.862114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.862114 (E_RNA) where: Base-Base interactions energy: -448.708 where: short stacking energy: -181.441 Base-Backbone interact. energy: -1.563 local terms energy: -211.591160 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -597.972935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972935 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -186.139 Base-Backbone interact. energy: -0.769 local terms energy: -207.878756 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -619.656445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.656445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.656445 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -187.921 Base-Backbone interact. energy: -1.877 local terms energy: -212.326387 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -57.784 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: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -513.032922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.032922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.032922 (E_RNA) where: Base-Base interactions energy: -320.300 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.800 local terms energy: -191.932629 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -42.590 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -537.707404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.707404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.707404 (E_RNA) where: Base-Base interactions energy: -354.380 where: short stacking energy: -181.558 Base-Backbone interact. energy: -0.141 local terms energy: -183.186107 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -467.980919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.980919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.980919 (E_RNA) where: Base-Base interactions energy: -300.743 where: short stacking energy: -147.578 Base-Backbone interact. energy: -1.752 local terms energy: -165.485862 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -386.724400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.724400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.724400 (E_RNA) where: Base-Base interactions energy: -224.451 where: short stacking energy: -105.609 Base-Backbone interact. energy: 0.546 local terms energy: -162.818633 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -211.808761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.808761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.808761 (E_RNA) where: Base-Base interactions energy: -75.681 where: short stacking energy: -44.685 Base-Backbone interact. energy: -1.114 local terms energy: -135.013764 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: 3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -203.830717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.830717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.830717 (E_RNA) where: Base-Base interactions energy: -64.682 where: short stacking energy: -60.536 Base-Backbone interact. energy: 0.104 local terms energy: -139.251969 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -209.043372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.043372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.043372 (E_RNA) where: Base-Base interactions energy: -77.795 where: short stacking energy: -70.496 Base-Backbone interact. energy: -1.463 local terms energy: -129.785508 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -8.280 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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -658.839662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.839662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.839662 (E_RNA) where: Base-Base interactions energy: -455.981 where: short stacking energy: -184.570 Base-Backbone interact. energy: 0.929 local terms energy: -203.788211 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -49.838 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -613.230728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.230728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.230728 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -188.064 Base-Backbone interact. energy: -0.548 local terms energy: -210.617112 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -57.087 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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -568.303027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303027 (E_RNA) where: Base-Base interactions energy: -368.324 where: short stacking energy: -190.116 Base-Backbone interact. energy: -1.830 local terms energy: -198.149544 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -53.762 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -574.298316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.298316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298316 (E_RNA) where: Base-Base interactions energy: -386.057 where: short stacking energy: -181.559 Base-Backbone interact. energy: -0.500 local terms energy: -187.741157 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -52.081 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -489.053051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.053051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.053051 (E_RNA) where: Base-Base interactions energy: -316.536 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.346 local terms energy: -172.170423 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -489.129071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.129071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.129071 (E_RNA) where: Base-Base interactions energy: -303.917 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.483 local terms energy: -184.728674 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -39.712 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -452.288858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.288858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.288858 (E_RNA) where: Base-Base interactions energy: -293.569 where: short stacking energy: -126.613 Base-Backbone interact. energy: -1.614 local terms energy: -157.106028 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -252.950444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.950444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.950444 (E_RNA) where: Base-Base interactions energy: -104.009 where: short stacking energy: -84.042 Base-Backbone interact. energy: 2.670 local terms energy: -151.611147 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -229.856315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.856315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.856315 (E_RNA) where: Base-Base interactions energy: -109.758 where: short stacking energy: -66.997 Base-Backbone interact. energy: 0.424 local terms energy: -120.522134 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -6.110 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -178.037561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.037561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.037561 (E_RNA) where: Base-Base interactions energy: -59.972 where: short stacking energy: -42.272 Base-Backbone interact. energy: 0.974 local terms energy: -119.040278 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: 4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -664.542077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.542077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.542077 (E_RNA) where: Base-Base interactions energy: -467.540 where: short stacking energy: -179.686 Base-Backbone interact. energy: -2.377 local terms energy: -194.625493 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -621.382923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.382923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.382923 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -190.318 Base-Backbone interact. energy: -0.055 local terms energy: -217.268194 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -59.858 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: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -565.301444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.301444 (E_RNA) where: Base-Base interactions energy: -369.688 where: short stacking energy: -186.368 Base-Backbone interact. energy: -3.751 local terms energy: -191.862298 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -565.281456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.281456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.281456 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -182.885 Base-Backbone interact. energy: -0.134 local terms energy: -187.703241 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -21.795 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: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -505.304497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.304497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.304497 (E_RNA) where: Base-Base interactions energy: -335.311 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.385 local terms energy: -169.608717 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -474.107869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.107869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.107869 (E_RNA) where: Base-Base interactions energy: -289.567 where: short stacking energy: -137.780 Base-Backbone interact. energy: -1.711 local terms energy: -182.830362 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -440.853820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.853820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.853820 (E_RNA) where: Base-Base interactions energy: -273.056 where: short stacking energy: -120.215 Base-Backbone interact. energy: -1.960 local terms energy: -165.837550 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -239.535354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.535354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.535354 (E_RNA) where: Base-Base interactions energy: -101.288 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.450 local terms energy: -137.797303 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -11.737 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -233.645964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.645964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.645964 (E_RNA) where: Base-Base interactions energy: -101.856 where: short stacking energy: -72.594 Base-Backbone interact. energy: -0.799 local terms energy: -130.990838 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -7.056 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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -216.340953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.340953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.340953 (E_RNA) where: Base-Base interactions energy: -103.212 where: short stacking energy: -74.123 Base-Backbone interact. energy: 1.138 local terms energy: -114.266217 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -660.733634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.733634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.733634 (E_RNA) where: Base-Base interactions energy: -447.653 where: short stacking energy: -193.444 Base-Backbone interact. energy: 0.097 local terms energy: -213.177263 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -645.874167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.874167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.874167 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -218.821 Base-Backbone interact. energy: -0.139 local terms energy: -211.593320 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -545.672158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.672158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.672158 (E_RNA) where: Base-Base interactions energy: -356.552 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.760 local terms energy: -188.360275 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -522.410956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.410956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.410956 (E_RNA) where: Base-Base interactions energy: -331.811 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.276 local terms energy: -190.324767 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -548.054929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.054929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.054929 (E_RNA) where: Base-Base interactions energy: -349.172 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.937 local terms energy: -197.946234 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -475.105863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.105863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.105863 (E_RNA) where: Base-Base interactions energy: -298.087 where: short stacking energy: -135.104 Base-Backbone interact. energy: 0.345 local terms energy: -177.364224 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -402.030377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.030377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.030377 (E_RNA) where: Base-Base interactions energy: -243.503 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.644 local terms energy: -157.883021 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -237.940315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.940315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.940315 (E_RNA) where: Base-Base interactions energy: -106.472 where: short stacking energy: -67.948 Base-Backbone interact. energy: 2.655 local terms energy: -134.124232 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -190.090595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.090595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.090595 (E_RNA) where: Base-Base interactions energy: -58.615 where: short stacking energy: -49.453 Base-Backbone interact. energy: 2.350 local terms energy: -133.825753 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -18.446 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: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -183.706160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.706160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.706160 (E_RNA) where: Base-Base interactions energy: -61.226 where: short stacking energy: -59.687 Base-Backbone interact. energy: -0.881 local terms energy: -121.599354 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: 0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -668.709721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.709721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.709721 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -205.622 Base-Backbone interact. energy: -0.873 local terms energy: -226.374818 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -65.088 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -666.916315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.916315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.916315 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -187.712 Base-Backbone interact. energy: -3.896 local terms energy: -214.569021 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -32.901 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: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -559.584878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584878 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -164.099 Base-Backbone interact. energy: 5.378 local terms energy: -190.637513 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -42.365 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: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -534.015396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.015396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.015396 (E_RNA) where: Base-Base interactions energy: -341.377 where: short stacking energy: -166.236 Base-Backbone interact. energy: 4.447 local terms energy: -197.085332 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -529.009654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.009654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.009654 (E_RNA) where: Base-Base interactions energy: -348.059 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.367 local terms energy: -180.582896 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -44.302 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: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -437.789143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.789143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.789143 (E_RNA) where: Base-Base interactions energy: -267.175 where: short stacking energy: -138.538 Base-Backbone interact. energy: -0.718 local terms energy: -169.896287 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -408.685253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.685253 (E_RNA) where: Base-Base interactions energy: -270.419 where: short stacking energy: -118.527 Base-Backbone interact. energy: 2.249 local terms energy: -140.514964 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -234.419710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.419710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.419710 (E_RNA) where: Base-Base interactions energy: -106.581 where: short stacking energy: -74.854 Base-Backbone interact. energy: 0.773 local terms energy: -128.611959 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -3.103 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -202.998581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.998581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.998581 (E_RNA) where: Base-Base interactions energy: -75.643 where: short stacking energy: -64.983 Base-Backbone interact. energy: -0.771 local terms energy: -126.584408 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -5.153 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: 26 Temperature: 1.350000 Total energy: -190.104162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.104162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.104162 (E_RNA) where: Base-Base interactions energy: -85.072 where: short stacking energy: -55.220 Base-Backbone interact. energy: -0.448 local terms energy: -104.584148 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: 11.445 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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -670.850364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.850364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.850364 (E_RNA) where: Base-Base interactions energy: -453.247 where: short stacking energy: -221.197 Base-Backbone interact. energy: -0.655 local terms energy: -216.948972 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -644.880406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.880406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.880406 (E_RNA) where: Base-Base interactions energy: -450.533 where: short stacking energy: -188.672 Base-Backbone interact. energy: -0.194 local terms energy: -194.153106 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -548.757786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.757786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.757786 (E_RNA) where: Base-Base interactions energy: -346.876 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.509 local terms energy: -201.372069 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -536.452006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.452006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.452006 (E_RNA) where: Base-Base interactions energy: -351.858 where: short stacking energy: -174.851 Base-Backbone interact. energy: 1.741 local terms energy: -186.335967 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -517.512820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.512820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.512820 (E_RNA) where: Base-Base interactions energy: -350.768 where: short stacking energy: -154.653 Base-Backbone interact. energy: -1.323 local terms energy: -165.421390 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -412.171112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.171112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.171112 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -140.882 Base-Backbone interact. energy: 0.570 local terms energy: -155.884885 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -418.503728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.503728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.503728 (E_RNA) where: Base-Base interactions energy: -264.065 where: short stacking energy: -132.699 Base-Backbone interact. energy: -1.873 local terms energy: -152.565395 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -284.629258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.629258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.629258 (E_RNA) where: Base-Base interactions energy: -162.336 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.328 local terms energy: -121.965189 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -206.603104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.603104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.603104 (E_RNA) where: Base-Base interactions energy: -80.551 where: short stacking energy: -70.568 Base-Backbone interact. energy: -0.694 local terms energy: -125.358457 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: 0.072 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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -181.086359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.086359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.086359 (E_RNA) where: Base-Base interactions energy: -68.028 where: short stacking energy: -56.700 Base-Backbone interact. energy: -0.372 local terms energy: -112.686172 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: 2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -716.092690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.092690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.092690 (E_RNA) where: Base-Base interactions energy: -480.132 where: short stacking energy: -226.202 Base-Backbone interact. energy: -0.443 local terms energy: -235.517230 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -72.068 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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -625.100871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.100871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.100871 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -175.101 Base-Backbone interact. energy: 0.935 local terms energy: -200.751128 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -51.090 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: 28 Temperature: 1.000000 Total energy: -565.076213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.076213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076213 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -179.419 Base-Backbone interact. energy: -0.200 local terms energy: -197.635098 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -539.534683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.534683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.534683 (E_RNA) where: Base-Base interactions energy: -347.958 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.982 local terms energy: -190.594691 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -44.000 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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -537.623103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.623103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623103 (E_RNA) where: Base-Base interactions energy: -335.430 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.241 local terms energy: -201.952521 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -377.747506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.747506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.747506 (E_RNA) where: Base-Base interactions energy: -216.860 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.556 local terms energy: -160.331555 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -440.050717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.050717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.050717 (E_RNA) where: Base-Base interactions energy: -285.104 where: short stacking energy: -153.639 Base-Backbone interact. energy: 1.182 local terms energy: -156.128691 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -292.156023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.156023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.156023 (E_RNA) where: Base-Base interactions energy: -165.897 where: short stacking energy: -83.603 Base-Backbone interact. energy: -0.720 local terms energy: -125.539048 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -212.270487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.270487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.270487 (E_RNA) where: Base-Base interactions energy: -83.890 where: short stacking energy: -73.636 Base-Backbone interact. energy: -0.116 local terms energy: -128.264390 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -186.911859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.911859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.911859 (E_RNA) where: Base-Base interactions energy: -65.560 where: short stacking energy: -59.393 Base-Backbone interact. energy: -0.978 local terms energy: -120.374225 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: 2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -695.189930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.189930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.189930 (E_RNA) where: Base-Base interactions energy: -452.410 where: short stacking energy: -220.484 Base-Backbone interact. energy: -0.090 local terms energy: -242.689502 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -624.000668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.000668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.000668 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -166.180 Base-Backbone interact. energy: -2.987 local terms energy: -196.609545 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -579.318345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318345 (E_RNA) where: Base-Base interactions energy: -388.687 where: short stacking energy: -180.439 Base-Backbone interact. energy: -0.629 local terms energy: -190.002469 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -30.210 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -576.280450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280450 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.019 local terms energy: -192.140439 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -510.527254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.527254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.527254 (E_RNA) where: Base-Base interactions energy: -322.808 where: short stacking energy: -147.486 Base-Backbone interact. energy: 0.550 local terms energy: -188.269696 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -449.689530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.689530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.689530 (E_RNA) where: Base-Base interactions energy: -290.760 where: short stacking energy: -137.422 Base-Backbone interact. energy: -2.513 local terms energy: -156.416279 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -435.109913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.109913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.109913 (E_RNA) where: Base-Base interactions energy: -262.943 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.054 local terms energy: -172.112961 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -285.840367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.840367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.840367 (E_RNA) where: Base-Base interactions energy: -157.057 where: short stacking energy: -101.997 Base-Backbone interact. energy: 0.441 local terms energy: -129.223651 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -192.732484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.732484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.732484 (E_RNA) where: Base-Base interactions energy: -61.798 where: short stacking energy: -57.566 Base-Backbone interact. energy: -0.007 local terms energy: -130.927470 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -205.360405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.360405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.360405 (E_RNA) where: Base-Base interactions energy: -87.744 where: short stacking energy: -66.003 Base-Backbone interact. energy: -0.733 local terms energy: -116.884065 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -3.223 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: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -653.990125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.990125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.990125 (E_RNA) where: Base-Base interactions energy: -461.996 where: short stacking energy: -192.540 Base-Backbone interact. energy: -2.555 local terms energy: -189.439358 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -680.369426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.369426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.369426 (E_RNA) where: Base-Base interactions energy: -452.198 where: short stacking energy: -213.566 Base-Backbone interact. energy: -0.664 local terms energy: -227.507497 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -605.273322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.273322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.273322 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -187.402 Base-Backbone interact. energy: -1.406 local terms energy: -205.108074 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -51.738 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -603.568236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.568236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568236 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -188.669 Base-Backbone interact. energy: -0.207 local terms energy: -189.403779 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -51.050 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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -521.427486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.427486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427486 (E_RNA) where: Base-Base interactions energy: -332.226 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.418 local terms energy: -188.784188 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -436.011033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.011033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.011033 (E_RNA) where: Base-Base interactions energy: -282.614 where: short stacking energy: -135.766 Base-Backbone interact. energy: 1.753 local terms energy: -155.150412 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -412.099606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.099606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.099606 (E_RNA) where: Base-Base interactions energy: -232.604 where: short stacking energy: -122.732 Base-Backbone interact. energy: -0.853 local terms energy: -178.642970 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -305.833635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.833635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.833635 (E_RNA) where: Base-Base interactions energy: -164.257 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.406 local terms energy: -141.170819 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -17.364 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -187.881421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.881421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.881421 (E_RNA) where: Base-Base interactions energy: -64.746 where: short stacking energy: -54.319 Base-Backbone interact. energy: -0.276 local terms energy: -122.859215 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: 4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -180.578745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.578745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.578745 (E_RNA) where: Base-Base interactions energy: -68.466 where: short stacking energy: -58.496 Base-Backbone interact. energy: -0.105 local terms energy: -112.008061 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -671.077160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.077160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.077160 (E_RNA) where: Base-Base interactions energy: -469.382 where: short stacking energy: -177.170 Base-Backbone interact. energy: -1.763 local terms energy: -199.932380 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -49.938 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -680.297150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.297150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.297150 (E_RNA) where: Base-Base interactions energy: -465.682 where: short stacking energy: -210.846 Base-Backbone interact. energy: -0.585 local terms energy: -214.030230 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -606.037033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037033 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -197.567 Base-Backbone interact. energy: -0.164 local terms energy: -202.466838 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -591.584673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584673 (E_RNA) where: Base-Base interactions energy: -388.732 where: short stacking energy: -179.500 Base-Backbone interact. energy: 0.125 local terms energy: -202.977554 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -58.654 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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -535.507410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.507410 (E_RNA) where: Base-Base interactions energy: -339.137 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.510 local terms energy: -195.860120 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -450.995164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.995164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.995164 (E_RNA) where: Base-Base interactions energy: -289.935 where: short stacking energy: -122.480 Base-Backbone interact. energy: 0.799 local terms energy: -161.858834 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -18.492 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -398.377012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.377012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.377012 (E_RNA) where: Base-Base interactions energy: -250.473 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.441 local terms energy: -147.462800 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -260.914508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.914508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.914508 (E_RNA) where: Base-Base interactions energy: -131.268 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.589 local terms energy: -129.057846 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -16.163 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -195.677827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.677827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.677827 (E_RNA) where: Base-Base interactions energy: -78.752 where: short stacking energy: -73.394 Base-Backbone interact. energy: -1.598 local terms energy: -115.327381 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: 0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -184.968517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.968517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.968517 (E_RNA) where: Base-Base interactions energy: -69.192 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.458 local terms energy: -115.318460 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: 12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -690.385712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.385712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.385712 (E_RNA) where: Base-Base interactions energy: -459.010 where: short stacking energy: -213.830 Base-Backbone interact. energy: -0.321 local terms energy: -231.055314 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -69.790 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -655.963060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.963060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.963060 (E_RNA) where: Base-Base interactions energy: -452.067 where: short stacking energy: -179.939 Base-Backbone interact. energy: -2.039 local terms energy: -201.856862 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -619.520505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.520505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.520505 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -200.850 Base-Backbone interact. energy: -0.391 local terms energy: -201.965705 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -590.799782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.799782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799782 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -175.939 Base-Backbone interact. energy: -1.017 local terms energy: -200.863202 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -526.135931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.135931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.135931 (E_RNA) where: Base-Base interactions energy: -334.426 where: short stacking energy: -170.462 Base-Backbone interact. energy: 0.504 local terms energy: -192.213811 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -50.583 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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -417.682956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.682956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.682956 (E_RNA) where: Base-Base interactions energy: -258.900 where: short stacking energy: -120.822 Base-Backbone interact. energy: 1.745 local terms energy: -160.527768 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -422.415937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.415937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.415937 (E_RNA) where: Base-Base interactions energy: -249.962 where: short stacking energy: -117.783 Base-Backbone interact. energy: 0.010 local terms energy: -172.463632 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -269.715452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.715452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.715452 (E_RNA) where: Base-Base interactions energy: -135.712 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.706 local terms energy: -133.298202 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -243.951038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.951038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.951038 (E_RNA) where: Base-Base interactions energy: -106.938 where: short stacking energy: -65.572 Base-Backbone interact. energy: -1.072 local terms energy: -135.941576 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -26.231 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -181.542306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.542306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.542306 (E_RNA) where: Base-Base interactions energy: -64.007 where: short stacking energy: -56.493 Base-Backbone interact. energy: 3.513 local terms energy: -121.048534 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -20.639 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: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -723.462475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.462475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.462475 (E_RNA) where: Base-Base interactions energy: -495.265 where: short stacking energy: -227.936 Base-Backbone interact. energy: -1.519 local terms energy: -226.678431 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -30.447 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -633.947647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.947647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.947647 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -202.088 Base-Backbone interact. energy: -0.034 local terms energy: -215.209900 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -31.758 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -626.543221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.543221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.543221 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -177.658 Base-Backbone interact. energy: -0.052 local terms energy: -184.741958 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -637.447050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.447050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.447050 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -199.567 Base-Backbone interact. energy: -0.277 local terms energy: -201.602068 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -61.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -514.650014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.650014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.650014 (E_RNA) where: Base-Base interactions energy: -336.683 where: short stacking energy: -155.628 Base-Backbone interact. energy: -1.049 local terms energy: -176.918110 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -450.706788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.706788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.706788 (E_RNA) where: Base-Base interactions energy: -272.317 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.942 local terms energy: -177.447608 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -33.533 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: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -417.869101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.869101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.869101 (E_RNA) where: Base-Base interactions energy: -246.763 where: short stacking energy: -120.452 Base-Backbone interact. energy: -1.871 local terms energy: -169.235025 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -304.398889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.398889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.398889 (E_RNA) where: Base-Base interactions energy: -162.548 where: short stacking energy: -98.383 Base-Backbone interact. energy: 0.583 local terms energy: -142.433693 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -213.873144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.873144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.873144 (E_RNA) where: Base-Base interactions energy: -80.989 where: short stacking energy: -52.397 Base-Backbone interact. energy: 2.122 local terms energy: -135.005675 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.835 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -182.131645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.131645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.131645 (E_RNA) where: Base-Base interactions energy: -56.586 where: short stacking energy: -48.309 Base-Backbone interact. energy: -0.485 local terms energy: -125.060390 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: 0.878 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -709.969839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.969839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.969839 (E_RNA) where: Base-Base interactions energy: -485.547 where: short stacking energy: -224.086 Base-Backbone interact. energy: -1.793 local terms energy: -222.629348 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -71.681 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -623.485019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.485019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.485019 (E_RNA) where: Base-Base interactions energy: -413.850 where: short stacking energy: -203.877 Base-Backbone interact. energy: -0.127 local terms energy: -209.508003 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -57.340 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: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -627.019275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.019275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.019275 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -203.782 Base-Backbone interact. energy: -0.081 local terms energy: -208.378405 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -631.094683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.094683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.094683 (E_RNA) where: Base-Base interactions energy: -444.458 where: short stacking energy: -174.110 Base-Backbone interact. energy: -0.155 local terms energy: -186.481377 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -516.528840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.528840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.528840 (E_RNA) where: Base-Base interactions energy: -348.547 where: short stacking energy: -166.403 Base-Backbone interact. energy: -1.967 local terms energy: -166.015297 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -39.341 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -447.966928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.966928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.966928 (E_RNA) where: Base-Base interactions energy: -283.699 where: short stacking energy: -147.142 Base-Backbone interact. energy: -2.135 local terms energy: -162.133127 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -391.518947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.518947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.518947 (E_RNA) where: Base-Base interactions energy: -242.418 where: short stacking energy: -97.925 Base-Backbone interact. energy: -1.321 local terms energy: -147.780380 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -298.780895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.780895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.780895 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -88.839 Base-Backbone interact. energy: -1.256 local terms energy: -136.772404 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -16.766 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -212.811996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.811996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.811996 (E_RNA) where: Base-Base interactions energy: -86.589 where: short stacking energy: -70.146 Base-Backbone interact. energy: -1.226 local terms energy: -124.997256 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: 2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -201.334314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.334314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.334314 (E_RNA) where: Base-Base interactions energy: -65.534 where: short stacking energy: -56.440 Base-Backbone interact. energy: -1.155 local terms energy: -134.645843 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -730.804545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.804545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.804545 (E_RNA) where: Base-Base interactions energy: -498.375 where: short stacking energy: -229.235 Base-Backbone interact. energy: -0.881 local terms energy: -231.548805 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -29.611 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: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -650.987903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.987903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.987903 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -206.580 Base-Backbone interact. energy: -0.122 local terms energy: -206.636885 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -30.523 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -608.769221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.769221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.769221 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -201.665 Base-Backbone interact. energy: -0.307 local terms energy: -213.635425 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -59.308 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -620.820994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.820994 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -175.691 Base-Backbone interact. energy: -0.841 local terms energy: -197.527291 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -465.650614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.650614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.650614 (E_RNA) where: Base-Base interactions energy: -272.298 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.156 local terms energy: -193.196084 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -443.701428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.701428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.701428 (E_RNA) where: Base-Base interactions energy: -282.041 where: short stacking energy: -123.631 Base-Backbone interact. energy: -0.185 local terms energy: -161.475228 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -424.667936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.667936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.667936 (E_RNA) where: Base-Base interactions energy: -256.414 where: short stacking energy: -123.102 Base-Backbone interact. energy: -0.310 local terms energy: -167.944211 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -292.191234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.191234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.191234 (E_RNA) where: Base-Base interactions energy: -145.899 where: short stacking energy: -88.466 Base-Backbone interact. energy: 0.706 local terms energy: -146.997933 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -4.913 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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -224.832209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.832209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.832209 (E_RNA) where: Base-Base interactions energy: -109.921 where: short stacking energy: -67.095 Base-Backbone interact. energy: -1.591 local terms energy: -113.321017 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: 1.074 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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -194.891575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.891575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.891575 (E_RNA) where: Base-Base interactions energy: -74.224 where: short stacking energy: -61.282 Base-Backbone interact. energy: -0.333 local terms energy: -120.334947 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -5.513 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -695.090124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.090124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.090124 (E_RNA) where: Base-Base interactions energy: -467.864 where: short stacking energy: -214.397 Base-Backbone interact. energy: -0.797 local terms energy: -226.429455 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -65.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -686.342816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.342816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.342816 (E_RNA) where: Base-Base interactions energy: -474.837 where: short stacking energy: -211.644 Base-Backbone interact. energy: -0.628 local terms energy: -210.877721 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -28.331 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: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -621.051239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.051239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.051239 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -165.252 Base-Backbone interact. energy: -1.394 local terms energy: -187.374982 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -599.795034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.795034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.795034 (E_RNA) where: Base-Base interactions energy: -396.884 where: short stacking energy: -184.596 Base-Backbone interact. energy: 1.096 local terms energy: -204.007624 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -490.851040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.851040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.851040 (E_RNA) where: Base-Base interactions energy: -317.820 where: short stacking energy: -150.473 Base-Backbone interact. energy: -1.451 local terms energy: -171.579610 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -438.085937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.085937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.085937 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.429 local terms energy: -173.077066 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -31.173 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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -423.363998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.363998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.363998 (E_RNA) where: Base-Base interactions energy: -269.416 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.382 local terms energy: -153.565891 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -304.007286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.007286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.007286 (E_RNA) where: Base-Base interactions energy: -172.847 where: short stacking energy: -110.202 Base-Backbone interact. energy: 0.806 local terms energy: -131.965649 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -301.496880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.496880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.496880 (E_RNA) where: Base-Base interactions energy: -169.243 where: short stacking energy: -87.277 Base-Backbone interact. energy: 0.874 local terms energy: -133.127255 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -171.377736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.377736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.377736 (E_RNA) where: Base-Base interactions energy: -76.497 where: short stacking energy: -51.753 Base-Backbone interact. energy: 0.114 local terms energy: -94.994998 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: 14.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -702.862321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.862321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.862321 (E_RNA) where: Base-Base interactions energy: -475.560 where: short stacking energy: -218.624 Base-Backbone interact. energy: -0.563 local terms energy: -226.739800 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -669.465075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.465075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.465075 (E_RNA) where: Base-Base interactions energy: -452.220 where: short stacking energy: -214.377 Base-Backbone interact. energy: -1.084 local terms energy: -216.161446 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -68.895 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: 37 Temperature: 1.000000 Total energy: -615.213866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.213866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.213866 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -179.766 Base-Backbone interact. energy: -1.288 local terms energy: -196.330577 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -30.078 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -586.784596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.784596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784596 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -192.716 Base-Backbone interact. energy: -0.809 local terms energy: -181.768605 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -481.567070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.567070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.567070 (E_RNA) where: Base-Base interactions energy: -305.787 where: short stacking energy: -144.071 Base-Backbone interact. energy: 0.202 local terms energy: -175.981220 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -466.349043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.349043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.349043 (E_RNA) where: Base-Base interactions energy: -298.991 where: short stacking energy: -142.480 Base-Backbone interact. energy: -0.464 local terms energy: -166.894895 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -422.752767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.752767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.752767 (E_RNA) where: Base-Base interactions energy: -261.211 where: short stacking energy: -113.980 Base-Backbone interact. energy: 2.902 local terms energy: -164.443690 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.262 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -289.194833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.194833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.194833 (E_RNA) where: Base-Base interactions energy: -139.298 where: short stacking energy: -82.818 Base-Backbone interact. energy: -3.514 local terms energy: -146.382277 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -296.421864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.421864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.421864 (E_RNA) where: Base-Base interactions energy: -169.802 where: short stacking energy: -91.726 Base-Backbone interact. energy: 3.036 local terms energy: -129.655488 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -193.470993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.470993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.470993 (E_RNA) where: Base-Base interactions energy: -76.033 where: short stacking energy: -53.045 Base-Backbone interact. energy: -0.132 local terms energy: -117.306720 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -715.454119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.454119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.454119 (E_RNA) where: Base-Base interactions energy: -475.058 where: short stacking energy: -221.499 Base-Backbone interact. energy: -0.544 local terms energy: -239.851830 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -671.613277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.613277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.613277 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -190.225 Base-Backbone interact. energy: -0.564 local terms energy: -225.482137 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -593.613893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.613893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.613893 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -176.006 Base-Backbone interact. energy: 2.356 local terms energy: -197.245084 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -572.717289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.717289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.717289 (E_RNA) where: Base-Base interactions energy: -396.705 where: short stacking energy: -150.377 Base-Backbone interact. energy: 2.478 local terms energy: -178.490414 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -479.519879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.519879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.519879 (E_RNA) where: Base-Base interactions energy: -299.486 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.462 local terms energy: -179.571711 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -455.021612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.021612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.021612 (E_RNA) where: Base-Base interactions energy: -279.500 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.597 local terms energy: -174.924862 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -427.326058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.326058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.326058 (E_RNA) where: Base-Base interactions energy: -281.392 where: short stacking energy: -126.694 Base-Backbone interact. energy: -0.550 local terms energy: -145.384739 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -25.663 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -314.072076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.072076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.072076 (E_RNA) where: Base-Base interactions energy: -152.794 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.381 local terms energy: -160.897359 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -21.464 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -280.892201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.892201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.892201 (E_RNA) where: Base-Base interactions energy: -147.640 where: short stacking energy: -88.708 Base-Backbone interact. energy: 0.037 local terms energy: -133.289436 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -8.076 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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -169.849459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.849459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.849459 (E_RNA) where: Base-Base interactions energy: -64.926 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.948 local terms energy: -103.975617 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: 2.537 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: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -705.444302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.444302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.444302 (E_RNA) where: Base-Base interactions energy: -472.894 where: short stacking energy: -222.161 Base-Backbone interact. energy: 1.506 local terms energy: -234.056498 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -68.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -672.605590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.605590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.605590 (E_RNA) where: Base-Base interactions energy: -454.447 where: short stacking energy: -206.195 Base-Backbone interact. energy: -1.463 local terms energy: -216.695214 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -59.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -625.651991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.651991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.651991 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -193.081 Base-Backbone interact. energy: -0.189 local terms energy: -206.678715 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -28.929 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: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -578.613663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613663 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -160.066 Base-Backbone interact. energy: 0.332 local terms energy: -189.800846 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -481.402996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.402996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.402996 (E_RNA) where: Base-Base interactions energy: -308.793 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.838 local terms energy: -171.771603 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -408.714517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.714517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.714517 (E_RNA) where: Base-Base interactions energy: -255.323 where: short stacking energy: -125.570 Base-Backbone interact. energy: 5.646 local terms energy: -159.037576 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -434.564806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.564806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.564806 (E_RNA) where: Base-Base interactions energy: -268.291 where: short stacking energy: -119.958 Base-Backbone interact. energy: -0.571 local terms energy: -165.702887 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -268.989914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.989914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.989914 (E_RNA) where: Base-Base interactions energy: -142.308 where: short stacking energy: -74.367 Base-Backbone interact. energy: 0.515 local terms energy: -127.197080 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -293.042677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.042677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.042677 (E_RNA) where: Base-Base interactions energy: -176.553 where: short stacking energy: -95.558 Base-Backbone interact. energy: 0.020 local terms energy: -116.509423 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -6.007 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -185.309577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.309577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.309577 (E_RNA) where: Base-Base interactions energy: -67.928 where: short stacking energy: -50.990 Base-Backbone interact. energy: -1.626 local terms energy: -115.755894 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: 2.242 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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -709.408552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.408552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.408552 (E_RNA) where: Base-Base interactions energy: -474.811 where: short stacking energy: -233.259 Base-Backbone interact. energy: -0.109 local terms energy: -234.488148 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -77.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -666.000019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.000019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.000019 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -197.236 Base-Backbone interact. energy: -0.572 local terms energy: -231.417791 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -626.489491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.489491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.489491 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -203.521 Base-Backbone interact. energy: -0.081 local terms energy: -204.739640 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -61.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -581.314205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.314205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.314205 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -171.003 Base-Backbone interact. energy: -1.931 local terms energy: -180.011319 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -507.075803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.075803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.075803 (E_RNA) where: Base-Base interactions energy: -323.162 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.369 local terms energy: -183.544857 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -389.870754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.870754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.870754 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -120.732 Base-Backbone interact. energy: -0.556 local terms energy: -157.685550 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -21.427 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: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -446.589589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.589589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.589589 (E_RNA) where: Base-Base interactions energy: -287.266 where: short stacking energy: -135.999 Base-Backbone interact. energy: -1.502 local terms energy: -157.821087 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -281.778746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.778746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.778746 (E_RNA) where: Base-Base interactions energy: -141.269 where: short stacking energy: -65.469 Base-Backbone interact. energy: 1.155 local terms energy: -141.664844 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: 1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -228.906566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.906566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.906566 (E_RNA) where: Base-Base interactions energy: -100.921 where: short stacking energy: -64.711 Base-Backbone interact. energy: -0.509 local terms energy: -127.476309 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -258.779692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.779692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.779692 (E_RNA) where: Base-Base interactions energy: -127.018 where: short stacking energy: -76.811 Base-Backbone interact. energy: -1.391 local terms energy: -130.371070 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -702.669112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.669112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.669112 (E_RNA) where: Base-Base interactions energy: -473.757 where: short stacking energy: -223.284 Base-Backbone interact. energy: 0.272 local terms energy: -229.184786 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -677.530219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.530219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.530219 (E_RNA) where: Base-Base interactions energy: -453.031 where: short stacking energy: -197.749 Base-Backbone interact. energy: -0.670 local terms energy: -223.829468 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -602.016424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.016424 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -181.397 Base-Backbone interact. energy: 0.517 local terms energy: -194.092016 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -580.394709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394709 (E_RNA) where: Base-Base interactions energy: -388.101 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.084 local terms energy: -192.209318 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -534.771286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.771286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771286 (E_RNA) where: Base-Base interactions energy: -336.988 where: short stacking energy: -172.594 Base-Backbone interact. energy: -2.976 local terms energy: -194.807713 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -46.663 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: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -443.109709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.109709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.109709 (E_RNA) where: Base-Base interactions energy: -276.631 where: short stacking energy: -133.922 Base-Backbone interact. energy: -0.338 local terms energy: -166.139950 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -26.577 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: 41 Temperature: 1.200000 Total energy: -400.900752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.900752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.900752 (E_RNA) where: Base-Base interactions energy: -243.910 where: short stacking energy: -116.704 Base-Backbone interact. energy: -1.139 local terms energy: -155.851982 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -272.726448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.726448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.726448 (E_RNA) where: Base-Base interactions energy: -136.796 where: short stacking energy: -75.308 Base-Backbone interact. energy: -0.297 local terms energy: -135.633287 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: 1.292 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -253.079378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.079378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.079378 (E_RNA) where: Base-Base interactions energy: -122.806 where: short stacking energy: -76.073 Base-Backbone interact. energy: 0.680 local terms energy: -130.953609 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -261.318414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.318414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.318414 (E_RNA) where: Base-Base interactions energy: -140.832 where: short stacking energy: -79.391 Base-Backbone interact. energy: 0.767 local terms energy: -121.252790 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -4.270 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -708.333454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.333454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.333454 (E_RNA) where: Base-Base interactions energy: -466.924 where: short stacking energy: -223.911 Base-Backbone interact. energy: -0.005 local terms energy: -241.404401 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -72.412 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: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -667.112626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.112626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.112626 (E_RNA) where: Base-Base interactions energy: -444.106 where: short stacking energy: -210.473 Base-Backbone interact. energy: -0.110 local terms energy: -222.896071 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -67.173 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -631.423614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.423614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.423614 (E_RNA) where: Base-Base interactions energy: -407.653 where: short stacking energy: -211.827 Base-Backbone interact. energy: -0.416 local terms energy: -223.354011 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -603.149290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.149290 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -176.023 Base-Backbone interact. energy: 0.944 local terms energy: -195.523131 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -520.770614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.770614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.770614 (E_RNA) where: Base-Base interactions energy: -334.729 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.540 local terms energy: -185.501995 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -47.558 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -457.286797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.286797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.286797 (E_RNA) where: Base-Base interactions energy: -276.912 where: short stacking energy: -127.712 Base-Backbone interact. energy: -1.060 local terms energy: -179.315502 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -405.773137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.773137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.773137 (E_RNA) where: Base-Base interactions energy: -239.611 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.052 local terms energy: -166.109835 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -27.404 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: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -310.433650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.433650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.433650 (E_RNA) where: Base-Base interactions energy: -164.859 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.768 local terms energy: -144.806515 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -274.352011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.352011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.352011 (E_RNA) where: Base-Base interactions energy: -149.207 where: short stacking energy: -85.943 Base-Backbone interact. energy: -2.539 local terms energy: -122.606933 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -277.135625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.135625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.135625 (E_RNA) where: Base-Base interactions energy: -158.393 where: short stacking energy: -79.049 Base-Backbone interact. energy: 2.611 local terms energy: -121.353990 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -706.237286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.237286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.237286 (E_RNA) where: Base-Base interactions energy: -465.985 where: short stacking energy: -226.990 Base-Backbone interact. energy: -0.091 local terms energy: -240.160880 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -74.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -667.005530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.005530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.005530 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -210.935 Base-Backbone interact. energy: -0.725 local terms energy: -213.318339 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -617.816331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.816331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.816331 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -199.285 Base-Backbone interact. energy: -0.132 local terms energy: -209.320482 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -618.626268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.626268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.626268 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -183.231 Base-Backbone interact. energy: -1.242 local terms energy: -193.774228 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -519.780607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.780607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.780607 (E_RNA) where: Base-Base interactions energy: -325.231 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.667 local terms energy: -193.882873 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -42.968 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -407.801528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.801528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.801528 (E_RNA) where: Base-Base interactions energy: -240.473 where: short stacking energy: -120.942 Base-Backbone interact. energy: -0.887 local terms energy: -166.442165 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -28.675 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: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -439.094609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.094609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.094609 (E_RNA) where: Base-Base interactions energy: -259.462 where: short stacking energy: -121.575 Base-Backbone interact. energy: 1.083 local terms energy: -180.715574 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -35.106 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: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -311.988950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.988950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.988950 (E_RNA) where: Base-Base interactions energy: -170.602 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.230 local terms energy: -141.156990 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -6.588 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: 43 Temperature: 1.300000 Total energy: -260.095453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.095453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.095453 (E_RNA) where: Base-Base interactions energy: -131.658 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.802 local terms energy: -127.634589 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -231.933932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.933932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.933932 (E_RNA) where: Base-Base interactions energy: -114.127 where: short stacking energy: -68.361 Base-Backbone interact. energy: 1.132 local terms energy: -118.938279 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -695.094638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.094638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.094638 (E_RNA) where: Base-Base interactions energy: -465.139 where: short stacking energy: -222.391 Base-Backbone interact. energy: 0.021 local terms energy: -229.976700 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -67.512 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: 44 Temperature: 0.950000 Total energy: -661.294686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.294686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.294686 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -197.188 Base-Backbone interact. energy: -0.131 local terms energy: -219.656937 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -620.066927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.066927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.066927 (E_RNA) where: Base-Base interactions energy: -407.849 where: short stacking energy: -205.119 Base-Backbone interact. energy: -0.080 local terms energy: -212.137902 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -58.714 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: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -596.295684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.295684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.295684 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -170.181 Base-Backbone interact. energy: -1.623 local terms energy: -192.639731 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -43.854 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -511.761544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.761544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.761544 (E_RNA) where: Base-Base interactions energy: -332.709 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.339 local terms energy: -178.714119 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -429.906308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.906308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.906308 (E_RNA) where: Base-Base interactions energy: -277.480 where: short stacking energy: -125.210 Base-Backbone interact. energy: -0.304 local terms energy: -152.122566 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -24.552 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -443.686109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.686109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.686109 (E_RNA) where: Base-Base interactions energy: -274.220 where: short stacking energy: -142.312 Base-Backbone interact. energy: 2.346 local terms energy: -171.811572 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -293.526152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.526152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.526152 (E_RNA) where: Base-Base interactions energy: -157.497 where: short stacking energy: -83.106 Base-Backbone interact. energy: 5.654 local terms energy: -141.682891 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -254.268301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.268301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.268301 (E_RNA) where: Base-Base interactions energy: -130.017 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.225 local terms energy: -124.025977 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -18.992 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -190.634326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.634326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.634326 (E_RNA) where: Base-Base interactions energy: -62.457 where: short stacking energy: -60.980 Base-Backbone interact. energy: -0.070 local terms energy: -128.107391 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -705.643316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.643316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.643316 (E_RNA) where: Base-Base interactions energy: -470.648 where: short stacking energy: -220.952 Base-Backbone interact. energy: -0.484 local terms energy: -234.510707 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -690.153145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.153145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.153145 (E_RNA) where: Base-Base interactions energy: -466.359 where: short stacking energy: -217.928 Base-Backbone interact. energy: 1.260 local terms energy: -225.054332 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -64.457 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -636.800096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.800096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.800096 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -215.317 Base-Backbone interact. energy: -0.587 local terms energy: -217.803977 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -66.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -532.120752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.120752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.120752 (E_RNA) where: Base-Base interactions energy: -337.466 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.325 local terms energy: -194.329303 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -571.025175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.025175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025175 (E_RNA) where: Base-Base interactions energy: -387.346 where: short stacking energy: -162.406 Base-Backbone interact. energy: -2.637 local terms energy: -181.042544 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -477.402082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.402082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.402082 (E_RNA) where: Base-Base interactions energy: -289.557 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.593 local terms energy: -187.252866 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -33.643 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: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -413.997236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.997236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.997236 (E_RNA) where: Base-Base interactions energy: -264.054 where: short stacking energy: -120.506 Base-Backbone interact. energy: -0.527 local terms energy: -149.416269 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -292.018473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.018473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.018473 (E_RNA) where: Base-Base interactions energy: -166.096 where: short stacking energy: -92.632 Base-Backbone interact. energy: 0.330 local terms energy: -126.253091 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -245.800359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.800359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.800359 (E_RNA) where: Base-Base interactions energy: -115.372 where: short stacking energy: -75.340 Base-Backbone interact. energy: -1.647 local terms energy: -128.781667 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: 1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -192.852426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.852426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.852426 (E_RNA) where: Base-Base interactions energy: -62.435 where: short stacking energy: -61.847 Base-Backbone interact. energy: -0.189 local terms energy: -130.228356 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -3.380 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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -704.845719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.845719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.845719 (E_RNA) where: Base-Base interactions energy: -475.082 where: short stacking energy: -207.145 Base-Backbone interact. energy: -0.104 local terms energy: -229.660181 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -67.552 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: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -701.652349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.652349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.652349 (E_RNA) where: Base-Base interactions energy: -483.769 where: short stacking energy: -226.072 Base-Backbone interact. energy: -0.120 local terms energy: -217.763159 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -71.973 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -613.566169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.566169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.566169 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -200.364 Base-Backbone interact. energy: -0.052 local terms energy: -205.357103 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -56.143 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -491.305412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.305412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.305412 (E_RNA) where: Base-Base interactions energy: -319.904 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.540 local terms energy: -170.861375 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -569.819448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.819448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.819448 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -170.753 Base-Backbone interact. energy: -1.620 local terms energy: -174.371905 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -22.311 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -476.291299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.291299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.291299 (E_RNA) where: Base-Base interactions energy: -302.930 where: short stacking energy: -154.318 Base-Backbone interact. energy: 1.092 local terms energy: -174.452578 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -387.870792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.870792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.870792 (E_RNA) where: Base-Base interactions energy: -234.748 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.534 local terms energy: -152.589181 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -26.910 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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -266.087950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.087950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.087950 (E_RNA) where: Base-Base interactions energy: -127.907 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.596 local terms energy: -137.585051 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -255.817711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.817711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.817711 (E_RNA) where: Base-Base interactions energy: -139.288 where: short stacking energy: -69.796 Base-Backbone interact. energy: -1.527 local terms energy: -115.002493 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: 2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -201.648813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.648813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.648813 (E_RNA) where: Base-Base interactions energy: -61.539 where: short stacking energy: -53.597 Base-Backbone interact. energy: -0.289 local terms energy: -139.820280 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -709.239190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.239190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.239190 (E_RNA) where: Base-Base interactions energy: -489.209 where: short stacking energy: -224.103 Base-Backbone interact. energy: -0.009 local terms energy: -220.021555 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -62.718 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: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -703.807340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.807340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.807340 (E_RNA) where: Base-Base interactions energy: -465.237 where: short stacking energy: -222.036 Base-Backbone interact. energy: -0.314 local terms energy: -238.256258 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -68.138 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -630.808387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.808387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.808387 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -204.798 Base-Backbone interact. energy: 1.658 local terms energy: -213.626085 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -62.837 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: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -587.904520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.904520 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.938 local terms energy: -178.778182 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -40.317 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -480.031814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.031814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.031814 (E_RNA) where: Base-Base interactions energy: -310.432 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.749 local terms energy: -168.851400 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -489.169403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.169403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.169403 (E_RNA) where: Base-Base interactions energy: -300.728 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.427 local terms energy: -188.014630 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -22.995 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: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -405.214054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.214054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.214054 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -133.144 Base-Backbone interact. energy: -1.006 local terms energy: -160.348099 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -29.566 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -296.302969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.302969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.302969 (E_RNA) where: Base-Base interactions energy: -170.773 where: short stacking energy: -93.434 Base-Backbone interact. energy: 0.526 local terms energy: -126.055958 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -15.196 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -284.224466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.224466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.224466 (E_RNA) where: Base-Base interactions energy: -152.637 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.748 local terms energy: -130.839597 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -170.035936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.035936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.035936 (E_RNA) where: Base-Base interactions energy: -59.982 where: short stacking energy: -40.531 Base-Backbone interact. energy: 3.965 local terms energy: -114.019259 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: 10.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -711.487490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.487490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.487490 (E_RNA) where: Base-Base interactions energy: -476.235 where: short stacking energy: -216.451 Base-Backbone interact. energy: -0.483 local terms energy: -234.768964 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -70.533 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: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -692.835055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.835055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.835055 (E_RNA) where: Base-Base interactions energy: -455.635 where: short stacking energy: -222.194 Base-Backbone interact. energy: -0.819 local terms energy: -236.381044 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -73.173 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -607.147572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.147572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.147572 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -189.781 Base-Backbone interact. energy: 1.388 local terms energy: -210.281067 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -28.108 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: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -596.138126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.138126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138126 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -159.099 Base-Backbone interact. energy: 0.646 local terms energy: -179.381735 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -504.854873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.854873 (E_RNA) where: Base-Base interactions energy: -333.914 where: short stacking energy: -169.688 Base-Backbone interact. energy: 1.881 local terms energy: -172.821726 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -465.845297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.845297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.845297 (E_RNA) where: Base-Base interactions energy: -291.724 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.241 local terms energy: -173.879640 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -295.977733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.977733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.977733 (E_RNA) where: Base-Base interactions energy: -144.490 where: short stacking energy: -90.854 Base-Backbone interact. energy: -1.216 local terms energy: -150.272438 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -341.596076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.596076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.596076 (E_RNA) where: Base-Base interactions energy: -201.281 where: short stacking energy: -113.765 Base-Backbone interact. energy: 1.352 local terms energy: -141.667451 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -206.942831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.942831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.942831 (E_RNA) where: Base-Base interactions energy: -81.129 where: short stacking energy: -49.647 Base-Backbone interact. energy: 0.496 local terms energy: -126.310263 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: 5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -281.162233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.162233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.162233 (E_RNA) where: Base-Base interactions energy: -150.859 where: short stacking energy: -83.348 Base-Backbone interact. energy: -0.469 local terms energy: -129.834776 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -19.416 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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -695.484710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.484710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.484710 (E_RNA) where: Base-Base interactions energy: -460.058 where: short stacking energy: -210.303 Base-Backbone interact. energy: -0.923 local terms energy: -234.504029 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -67.509 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -687.512774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.512774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.512774 (E_RNA) where: Base-Base interactions energy: -458.570 where: short stacking energy: -219.531 Base-Backbone interact. energy: -0.071 local terms energy: -228.871539 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -72.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -622.856714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.856714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.856714 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -210.727 Base-Backbone interact. energy: -0.091 local terms energy: -201.329228 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -58.895 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -596.265290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.265290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265290 (E_RNA) where: Base-Base interactions energy: -404.544 where: short stacking energy: -164.677 Base-Backbone interact. energy: -1.416 local terms energy: -190.305249 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -499.827262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.827262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.827262 (E_RNA) where: Base-Base interactions energy: -326.141 where: short stacking energy: -153.558 Base-Backbone interact. energy: -2.036 local terms energy: -171.649788 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -37.632 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: 49 Temperature: 1.150000 Total energy: -479.766305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.766305 (E_RNA) where: Base-Base interactions energy: -297.833 where: short stacking energy: -154.877 Base-Backbone interact. energy: 0.410 local terms energy: -182.343144 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -304.779937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.779937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.779937 (E_RNA) where: Base-Base interactions energy: -168.488 where: short stacking energy: -94.194 Base-Backbone interact. energy: -1.046 local terms energy: -135.245784 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -363.233177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.233177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.233177 (E_RNA) where: Base-Base interactions energy: -221.840 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.779 local terms energy: -140.614427 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -187.345323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.345323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.345323 (E_RNA) where: Base-Base interactions energy: -51.092 where: short stacking energy: -48.018 Base-Backbone interact. energy: -0.495 local terms energy: -135.758309 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -4.732 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -334.568166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.568166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.568166 (E_RNA) where: Base-Base interactions energy: -190.821 where: short stacking energy: -95.784 Base-Backbone interact. energy: -1.143 local terms energy: -142.604467 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -689.425960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.425960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.425960 (E_RNA) where: Base-Base interactions energy: -466.203 where: short stacking energy: -221.484 Base-Backbone interact. energy: -0.126 local terms energy: -223.097095 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -72.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -681.531026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.531026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.531026 (E_RNA) where: Base-Base interactions energy: -459.005 where: short stacking energy: -203.128 Base-Backbone interact. energy: -0.248 local terms energy: -222.277980 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -625.485972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.485972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.485972 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -176.710 Base-Backbone interact. energy: 1.120 local terms energy: -197.091181 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -598.486782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.486782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.486782 (E_RNA) where: Base-Base interactions energy: -384.160 where: short stacking energy: -186.493 Base-Backbone interact. energy: 0.098 local terms energy: -214.424581 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -61.035 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -503.874555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.874555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.874555 (E_RNA) where: Base-Base interactions energy: -321.571 where: short stacking energy: -175.323 Base-Backbone interact. energy: -0.450 local terms energy: -181.854403 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -477.548847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.548847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.548847 (E_RNA) where: Base-Base interactions energy: -311.844 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.436 local terms energy: -165.268693 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -386.162831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.162831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.162831 (E_RNA) where: Base-Base interactions energy: -238.791 where: short stacking energy: -118.244 Base-Backbone interact. energy: 1.768 local terms energy: -149.139667 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -19.460 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: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -308.504699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.504699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.504699 (E_RNA) where: Base-Base interactions energy: -174.298 where: short stacking energy: -88.617 Base-Backbone interact. energy: -1.109 local terms energy: -133.097641 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -13.480 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: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -329.249506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.249506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.249506 (E_RNA) where: Base-Base interactions energy: -191.942 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.258 local terms energy: -137.050137 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -23.705 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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -191.883742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.883742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.883742 (E_RNA) where: Base-Base interactions energy: -70.067 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.837 local terms energy: -120.979756 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.472 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: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -704.873450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.873450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.873450 (E_RNA) where: Base-Base interactions energy: -484.032 where: short stacking energy: -228.305 Base-Backbone interact. energy: -0.045 local terms energy: -220.796689 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -70.107 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: 51 Temperature: 0.950000 Total energy: -684.553867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.553867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.553867 (E_RNA) where: Base-Base interactions energy: -454.530 where: short stacking energy: -203.328 Base-Backbone interact. energy: -0.536 local terms energy: -229.488591 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -62.638 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -612.252921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.252921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.252921 (E_RNA) where: Base-Base interactions energy: -413.706 where: short stacking energy: -169.544 Base-Backbone interact. energy: -2.388 local terms energy: -196.159081 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -582.866627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.866627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866627 (E_RNA) where: Base-Base interactions energy: -381.809 where: short stacking energy: -177.122 Base-Backbone interact. energy: -0.196 local terms energy: -200.861285 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -488.329487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.329487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.329487 (E_RNA) where: Base-Base interactions energy: -308.133 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.346 local terms energy: -179.850492 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -447.724959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.724959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.724959 (E_RNA) where: Base-Base interactions energy: -293.671 where: short stacking energy: -127.442 Base-Backbone interact. energy: -1.942 local terms energy: -152.111964 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -391.781977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.781977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.781977 (E_RNA) where: Base-Base interactions energy: -224.936 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.506 local terms energy: -166.339880 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -398.879353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.879353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.879353 (E_RNA) where: Base-Base interactions energy: -247.164 where: short stacking energy: -111.775 Base-Backbone interact. energy: -1.054 local terms energy: -150.661078 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -25.567 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -255.189030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.189030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.189030 (E_RNA) where: Base-Base interactions energy: -126.819 where: short stacking energy: -68.760 Base-Backbone interact. energy: 0.326 local terms energy: -128.696619 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -191.177114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.177114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.177114 (E_RNA) where: Base-Base interactions energy: -60.460 where: short stacking energy: -52.842 Base-Backbone interact. energy: 3.347 local terms energy: -134.064108 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -3.972 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: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -713.371401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.371401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.371401 (E_RNA) where: Base-Base interactions energy: -464.995 where: short stacking energy: -235.149 Base-Backbone interact. energy: -0.303 local terms energy: -248.073482 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -71.617 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: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -685.647181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.647181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.647181 (E_RNA) where: Base-Base interactions energy: -466.641 where: short stacking energy: -208.820 Base-Backbone interact. energy: -0.364 local terms energy: -218.642364 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -63.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -640.061916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.061916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.061916 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -166.808 Base-Backbone interact. energy: -1.096 local terms energy: -207.973768 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -598.926648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.926648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926648 (E_RNA) where: Base-Base interactions energy: -382.440 where: short stacking energy: -179.347 Base-Backbone interact. energy: -1.455 local terms energy: -215.031669 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -49.957 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -490.990517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.990517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.990517 (E_RNA) where: Base-Base interactions energy: -306.588 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.414 local terms energy: -183.988306 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -39.415 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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -446.689478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.689478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.689478 (E_RNA) where: Base-Base interactions energy: -273.464 where: short stacking energy: -138.252 Base-Backbone interact. energy: -1.705 local terms energy: -171.520547 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -410.014352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.014352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.014352 (E_RNA) where: Base-Base interactions energy: -256.564 where: short stacking energy: -132.423 Base-Backbone interact. energy: -0.909 local terms energy: -152.541086 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -30.630 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: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -392.108629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.108629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.108629 (E_RNA) where: Base-Base interactions energy: -241.445 where: short stacking energy: -113.830 Base-Backbone interact. energy: -0.417 local terms energy: -150.246831 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -212.455533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.455533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.455533 (E_RNA) where: Base-Base interactions energy: -76.071 where: short stacking energy: -67.638 Base-Backbone interact. energy: 0.243 local terms energy: -136.627663 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -220.715696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.715696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.715696 (E_RNA) where: Base-Base interactions energy: -101.367 where: short stacking energy: -59.056 Base-Backbone interact. energy: -0.938 local terms energy: -118.411439 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -707.590506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.590506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.590506 (E_RNA) where: Base-Base interactions energy: -471.497 where: short stacking energy: -239.160 Base-Backbone interact. energy: -0.006 local terms energy: -236.087362 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -73.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -630.668867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.668867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.668867 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -170.768 Base-Backbone interact. energy: -1.331 local terms energy: -197.630585 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -661.354950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.354950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.354950 (E_RNA) where: Base-Base interactions energy: -446.964 where: short stacking energy: -211.365 Base-Backbone interact. energy: -1.201 local terms energy: -213.190055 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -65.070 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -602.603106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.603106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.603106 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -199.377 Base-Backbone interact. energy: -0.263 local terms energy: -203.179559 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -499.289111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.289111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289111 (E_RNA) where: Base-Base interactions energy: -314.101 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.094 local terms energy: -185.094787 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -36.416 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: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -447.039543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.039543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.039543 (E_RNA) where: Base-Base interactions energy: -275.537 where: short stacking energy: -122.018 Base-Backbone interact. energy: -0.886 local terms energy: -170.616155 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -406.324850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.324850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.324850 (E_RNA) where: Base-Base interactions energy: -234.574 where: short stacking energy: -135.391 Base-Backbone interact. energy: -0.708 local terms energy: -171.043496 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -420.545724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.545724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.545724 (E_RNA) where: Base-Base interactions energy: -288.734 where: short stacking energy: -109.068 Base-Backbone interact. energy: -2.510 local terms energy: -129.301804 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -203.598255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.598255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.598255 (E_RNA) where: Base-Base interactions energy: -72.622 where: short stacking energy: -64.491 Base-Backbone interact. energy: -1.689 local terms energy: -129.286541 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -224.144959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.144959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.144959 (E_RNA) where: Base-Base interactions energy: -101.098 where: short stacking energy: -73.113 Base-Backbone interact. energy: 0.359 local terms energy: -123.406342 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -713.527846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.527846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.527846 (E_RNA) where: Base-Base interactions energy: -479.986 where: short stacking energy: -222.934 Base-Backbone interact. energy: 0.546 local terms energy: -234.086987 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -69.730 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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -648.452014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.452014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.452014 (E_RNA) where: Base-Base interactions energy: -439.752 where: short stacking energy: -182.015 Base-Backbone interact. energy: 0.240 local terms energy: -208.939639 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -667.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.408169 (E_RNA) where: Base-Base interactions energy: -458.170 where: short stacking energy: -197.790 Base-Backbone interact. energy: 0.441 local terms energy: -209.679584 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -63.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -580.867980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.867980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.867980 (E_RNA) where: Base-Base interactions energy: -371.721 where: short stacking energy: -181.159 Base-Backbone interact. energy: -0.020 local terms energy: -209.126333 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -53.626 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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -474.285033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.285033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.285033 (E_RNA) where: Base-Base interactions energy: -287.761 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.894 local terms energy: -185.630649 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -460.830047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.830047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.830047 (E_RNA) where: Base-Base interactions energy: -293.280 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.551 local terms energy: -166.999914 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -454.104445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.104445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.104445 (E_RNA) where: Base-Base interactions energy: -291.125 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.867 local terms energy: -162.112214 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -387.371972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.371972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.371972 (E_RNA) where: Base-Base interactions energy: -229.179 where: short stacking energy: -105.586 Base-Backbone interact. energy: -0.675 local terms energy: -157.517593 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -22.837 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: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -210.725873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.725873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.725873 (E_RNA) where: Base-Base interactions energy: -92.374 where: short stacking energy: -56.381 Base-Backbone interact. energy: -0.912 local terms energy: -117.440355 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: 3.854 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: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -205.349338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.349338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.349338 (E_RNA) where: Base-Base interactions energy: -88.544 where: short stacking energy: -72.580 Base-Backbone interact. energy: -0.337 local terms energy: -116.468636 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -712.185302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.185302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.185302 (E_RNA) where: Base-Base interactions energy: -470.029 where: short stacking energy: -229.125 Base-Backbone interact. energy: -0.288 local terms energy: -241.868450 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -72.141 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: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -638.633688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.633688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.633688 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -188.471 Base-Backbone interact. energy: 2.821 local terms energy: -194.100232 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -631.166254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.166254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.166254 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -189.246 Base-Backbone interact. energy: -0.813 local terms energy: -208.225546 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -609.836042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.836042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836042 (E_RNA) where: Base-Base interactions energy: -406.430 where: short stacking energy: -190.482 Base-Backbone interact. energy: -0.161 local terms energy: -203.244968 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -484.936859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.936859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.936859 (E_RNA) where: Base-Base interactions energy: -303.969 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.652 local terms energy: -180.315469 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -513.188197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.188197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.188197 (E_RNA) where: Base-Base interactions energy: -342.739 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.640 local terms energy: -169.809779 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -443.978732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.978732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.978732 (E_RNA) where: Base-Base interactions energy: -279.999 where: short stacking energy: -129.780 Base-Backbone interact. energy: -0.812 local terms energy: -163.167853 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -390.875889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.875889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.875889 (E_RNA) where: Base-Base interactions energy: -242.217 where: short stacking energy: -123.917 Base-Backbone interact. energy: 1.217 local terms energy: -149.875940 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -196.695551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.695551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.695551 (E_RNA) where: Base-Base interactions energy: -60.023 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.686 local terms energy: -135.987357 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -197.395509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.395509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.395509 (E_RNA) where: Base-Base interactions energy: -73.264 where: short stacking energy: -65.373 Base-Backbone interact. energy: 0.236 local terms energy: -124.367972 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -701.820482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.820482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.820482 (E_RNA) where: Base-Base interactions energy: -472.566 where: short stacking energy: -224.033 Base-Backbone interact. energy: -1.232 local terms energy: -228.022080 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -68.283 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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -636.813438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.813438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.813438 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -183.713 Base-Backbone interact. energy: -0.622 local terms energy: -191.298111 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -651.287342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.287342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.287342 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -189.094 Base-Backbone interact. energy: -1.305 local terms energy: -214.908415 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -583.238738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238738 (E_RNA) where: Base-Base interactions energy: -370.361 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.901 local terms energy: -211.977400 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -523.986230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.986230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986230 (E_RNA) where: Base-Base interactions energy: -350.983 where: short stacking energy: -150.202 Base-Backbone interact. energy: 1.496 local terms energy: -174.499784 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -417.652540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.652540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.652540 (E_RNA) where: Base-Base interactions energy: -262.575 where: short stacking energy: -114.025 Base-Backbone interact. energy: -2.104 local terms energy: -152.973199 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -19.857 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: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -458.482282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.482282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.482282 (E_RNA) where: Base-Base interactions energy: -293.251 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.566 local terms energy: -164.665190 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -33.862 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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -361.508957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.508957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.508957 (E_RNA) where: Base-Base interactions energy: -212.570 where: short stacking energy: -105.972 Base-Backbone interact. energy: -2.097 local terms energy: -146.841261 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -12.337 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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -196.156461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.156461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.156461 (E_RNA) where: Base-Base interactions energy: -69.127 where: short stacking energy: -64.580 Base-Backbone interact. energy: 0.997 local terms energy: -128.026727 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: 1.885 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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -186.661474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.661474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.661474 (E_RNA) where: Base-Base interactions energy: -74.926 where: short stacking energy: -58.587 Base-Backbone interact. energy: 0.277 local terms energy: -112.012704 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: 0.938 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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -699.620838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.620838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.620838 (E_RNA) where: Base-Base interactions energy: -467.340 where: short stacking energy: -225.796 Base-Backbone interact. energy: -0.157 local terms energy: -232.124419 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -651.363194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.363194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.363194 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -213.599 Base-Backbone interact. energy: -0.965 local terms energy: -211.769110 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -61.550 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -617.962033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.962033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.962033 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.635 local terms energy: -200.716742 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -46.188 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -587.539674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.539674 (E_RNA) where: Base-Base interactions energy: -385.197 where: short stacking energy: -194.242 Base-Backbone interact. energy: 0.079 local terms energy: -202.421770 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -57.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -521.439343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.439343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.439343 (E_RNA) where: Base-Base interactions energy: -332.882 where: short stacking energy: -145.626 Base-Backbone interact. energy: -2.031 local terms energy: -186.525500 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -464.615311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.615311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.615311 (E_RNA) where: Base-Base interactions energy: -298.738 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.856 local terms energy: -165.020797 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -35.892 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -407.179951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.179951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.179951 (E_RNA) where: Base-Base interactions energy: -257.314 where: short stacking energy: -118.572 Base-Backbone interact. energy: -0.341 local terms energy: -149.524721 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -16.761 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: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -368.343567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.343567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.343567 (E_RNA) where: Base-Base interactions energy: -237.209 where: short stacking energy: -111.558 Base-Backbone interact. energy: -1.837 local terms energy: -129.297859 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -13.728 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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -241.217553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.217553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.217553 (E_RNA) where: Base-Base interactions energy: -109.114 where: short stacking energy: -71.729 Base-Backbone interact. energy: 4.129 local terms energy: -136.232425 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -1.526 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -185.079561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.079561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.079561 (E_RNA) where: Base-Base interactions energy: -82.369 where: short stacking energy: -58.688 Base-Backbone interact. energy: 3.102 local terms energy: -105.811711 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: 5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -704.986652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.986652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.986652 (E_RNA) where: Base-Base interactions energy: -467.474 where: short stacking energy: -219.777 Base-Backbone interact. energy: -0.813 local terms energy: -236.699479 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -668.188006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.188006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.188006 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -204.037 Base-Backbone interact. energy: -0.808 local terms energy: -224.767059 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -62.843 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -621.709902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.709902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.709902 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -166.283 Base-Backbone interact. energy: -1.642 local terms energy: -198.027903 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -605.206968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.206968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.206968 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -193.935 Base-Backbone interact. energy: -0.304 local terms energy: -205.884113 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -58.381 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: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -570.414351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414351 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -163.050 Base-Backbone interact. energy: -3.412 local terms energy: -169.368865 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -480.465480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.465480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.465480 (E_RNA) where: Base-Base interactions energy: -300.884 where: short stacking energy: -146.286 Base-Backbone interact. energy: -1.172 local terms energy: -178.409801 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -422.925334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.925334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.925334 (E_RNA) where: Base-Base interactions energy: -263.432 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.756 local terms energy: -158.736752 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -372.811457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.811457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.811457 (E_RNA) where: Base-Base interactions energy: -213.604 where: short stacking energy: -105.480 Base-Backbone interact. energy: -0.257 local terms energy: -158.950199 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -204.480769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.480769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.480769 (E_RNA) where: Base-Base interactions energy: -79.621 where: short stacking energy: -60.053 Base-Backbone interact. energy: 0.494 local terms energy: -125.353829 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -199.451728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.451728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.451728 (E_RNA) where: Base-Base interactions energy: -77.618 where: short stacking energy: -50.808 Base-Backbone interact. energy: -1.274 local terms energy: -120.559275 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: 5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -721.805886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.805886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.805886 (E_RNA) where: Base-Base interactions energy: -478.801 where: short stacking energy: -239.704 Base-Backbone interact. energy: -0.581 local terms energy: -242.424049 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -73.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -614.037959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.037959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.037959 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -173.486 Base-Backbone interact. energy: -3.385 local terms energy: -202.200255 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -33.440 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: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -657.240783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.240783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.240783 (E_RNA) where: Base-Base interactions energy: -445.938 where: short stacking energy: -204.048 Base-Backbone interact. energy: -0.299 local terms energy: -211.003338 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -594.160486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.160486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160486 (E_RNA) where: Base-Base interactions energy: -384.501 where: short stacking energy: -193.982 Base-Backbone interact. energy: -0.761 local terms energy: -208.898652 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -57.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -535.903398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.903398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.903398 (E_RNA) where: Base-Base interactions energy: -358.523 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.255 local terms energy: -177.125665 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -437.476123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.476123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.476123 (E_RNA) where: Base-Base interactions energy: -269.262 where: short stacking energy: -140.616 Base-Backbone interact. energy: 0.246 local terms energy: -168.460661 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -33.874 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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -484.476168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.476168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.476168 (E_RNA) where: Base-Base interactions energy: -311.306 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.320 local terms energy: -172.849750 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -37.248 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: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -425.323703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.323703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.323703 (E_RNA) where: Base-Base interactions energy: -273.620 where: short stacking energy: -124.508 Base-Backbone interact. energy: 0.373 local terms energy: -152.076145 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -208.380843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.380843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.380843 (E_RNA) where: Base-Base interactions energy: -74.554 where: short stacking energy: -59.719 Base-Backbone interact. energy: 0.579 local terms energy: -134.405316 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -184.743921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.743921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.743921 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -56.710 Base-Backbone interact. energy: -1.392 local terms energy: -121.362413 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -708.366411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.366411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.366411 (E_RNA) where: Base-Base interactions energy: -478.985 where: short stacking energy: -223.074 Base-Backbone interact. energy: -0.138 local terms energy: -229.243993 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -636.174689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.174689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.174689 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -178.195 Base-Backbone interact. energy: 0.209 local terms energy: -211.004069 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -26.752 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -677.909040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.909040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.909040 (E_RNA) where: Base-Base interactions energy: -461.747 where: short stacking energy: -210.852 Base-Backbone interact. energy: -0.049 local terms energy: -216.113144 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -65.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -604.903050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.903050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.903050 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -196.244 Base-Backbone interact. energy: -0.490 local terms energy: -207.837709 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -527.118730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.118730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.118730 (E_RNA) where: Base-Base interactions energy: -349.687 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.894 local terms energy: -176.537936 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -39.951 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -440.606589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.606589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.606589 (E_RNA) where: Base-Base interactions energy: -280.376 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.826 local terms energy: -159.404570 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -37.254 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -460.081006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.081006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.081006 (E_RNA) where: Base-Base interactions energy: -284.784 where: short stacking energy: -149.699 Base-Backbone interact. energy: -1.501 local terms energy: -173.795162 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -441.903768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.903768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.903768 (E_RNA) where: Base-Base interactions energy: -285.974 where: short stacking energy: -127.627 Base-Backbone interact. energy: -0.029 local terms energy: -155.900964 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -215.628058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.628058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.628058 (E_RNA) where: Base-Base interactions energy: -83.829 where: short stacking energy: -81.876 Base-Backbone interact. energy: -0.326 local terms energy: -131.473163 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -180.059644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.059644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.059644 (E_RNA) where: Base-Base interactions energy: -64.174 where: short stacking energy: -58.186 Base-Backbone interact. energy: 1.108 local terms energy: -116.994148 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: 6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -709.656222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.656222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.656222 (E_RNA) where: Base-Base interactions energy: -475.439 where: short stacking energy: -223.808 Base-Backbone interact. energy: 0.466 local terms energy: -234.683157 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -72.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -694.036455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.036455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.036455 (E_RNA) where: Base-Base interactions energy: -474.467 where: short stacking energy: -218.543 Base-Backbone interact. energy: -0.105 local terms energy: -219.463919 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -66.987 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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -612.604744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.604744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.604744 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -168.870 Base-Backbone interact. energy: -1.204 local terms energy: -193.493673 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -591.758303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.758303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.758303 (E_RNA) where: Base-Base interactions energy: -389.578 where: short stacking energy: -178.886 Base-Backbone interact. energy: -0.190 local terms energy: -201.990310 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -525.485640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.485640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.485640 (E_RNA) where: Base-Base interactions energy: -340.313 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.270 local terms energy: -184.903144 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -418.496193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.496193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.496193 (E_RNA) where: Base-Base interactions energy: -260.881 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.347 local terms energy: -157.267865 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -21.533 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -445.020118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.020118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.020118 (E_RNA) where: Base-Base interactions energy: -279.653 where: short stacking energy: -140.887 Base-Backbone interact. energy: -1.315 local terms energy: -164.051625 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -425.757253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.757253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.757253 (E_RNA) where: Base-Base interactions energy: -277.895 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.542 local terms energy: -147.320874 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -195.358502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.358502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.358502 (E_RNA) where: Base-Base interactions energy: -84.302 where: short stacking energy: -64.367 Base-Backbone interact. energy: 0.653 local terms energy: -111.709814 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -212.556934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.556934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.556934 (E_RNA) where: Base-Base interactions energy: -88.588 where: short stacking energy: -55.895 Base-Backbone interact. energy: -0.181 local terms energy: -123.787869 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.629 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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -714.449351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.449351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.449351 (E_RNA) where: Base-Base interactions energy: -469.564 where: short stacking energy: -220.117 Base-Backbone interact. energy: -1.000 local terms energy: -243.885813 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -74.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -696.992986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.992986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.992986 (E_RNA) where: Base-Base interactions energy: -479.580 where: short stacking energy: -220.745 Base-Backbone interact. energy: -0.738 local terms energy: -216.674934 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -62.416 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -628.175444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.175444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.175444 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -204.361 Base-Backbone interact. energy: -0.392 local terms energy: -223.747762 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -61.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -594.356932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.356932 (E_RNA) where: Base-Base interactions energy: -406.445 where: short stacking energy: -163.406 Base-Backbone interact. energy: -1.282 local terms energy: -186.629735 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -43.305 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -564.454431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454431 (E_RNA) where: Base-Base interactions energy: -383.926 where: short stacking energy: -148.511 Base-Backbone interact. energy: -2.091 local terms energy: -178.437504 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -31.569 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: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -447.466918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.466918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.466918 (E_RNA) where: Base-Base interactions energy: -282.397 where: short stacking energy: -136.900 Base-Backbone interact. energy: -1.148 local terms energy: -163.921964 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -447.085067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.085067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.085067 (E_RNA) where: Base-Base interactions energy: -289.542 where: short stacking energy: -125.582 Base-Backbone interact. energy: 0.148 local terms energy: -157.690504 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -25.795 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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -424.910736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.910736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.910736 (E_RNA) where: Base-Base interactions energy: -271.017 where: short stacking energy: -129.573 Base-Backbone interact. energy: -0.292 local terms energy: -153.601437 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -29.663 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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -181.976664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.976664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.976664 (E_RNA) where: Base-Base interactions energy: -73.746 where: short stacking energy: -66.534 Base-Backbone interact. energy: -1.513 local terms energy: -106.718131 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -0.811 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -183.537761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.537761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.537761 (E_RNA) where: Base-Base interactions energy: -61.676 where: short stacking energy: -42.978 Base-Backbone interact. energy: 0.504 local terms energy: -122.365818 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: 5.468 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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -701.916472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.916472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.916472 (E_RNA) where: Base-Base interactions energy: -462.985 where: short stacking energy: -218.877 Base-Backbone interact. energy: -0.039 local terms energy: -238.892810 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -70.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -670.518220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.518220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.518220 (E_RNA) where: Base-Base interactions energy: -457.328 where: short stacking energy: -197.693 Base-Backbone interact. energy: -0.722 local terms energy: -212.468087 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -628.402147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.402147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.402147 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -212.005 Base-Backbone interact. energy: -0.225 local terms energy: -214.087051 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -608.279953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279953 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -174.285 Base-Backbone interact. energy: -1.164 local terms energy: -193.175223 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -47.067 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: 63 Temperature: 1.100000 Total energy: -552.524556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.524556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524556 (E_RNA) where: Base-Base interactions energy: -381.676 where: short stacking energy: -170.513 Base-Backbone interact. energy: -1.304 local terms energy: -169.544760 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -42.737 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -472.935337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.935337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.935337 (E_RNA) where: Base-Base interactions energy: -307.814 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.586 local terms energy: -164.534703 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -441.832414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.832414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832414 (E_RNA) where: Base-Base interactions energy: -274.353 where: short stacking energy: -136.545 Base-Backbone interact. energy: -1.492 local terms energy: -165.986918 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -21.026 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -428.943757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.943757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.943757 (E_RNA) where: Base-Base interactions energy: -259.936 where: short stacking energy: -124.084 Base-Backbone interact. energy: -0.526 local terms energy: -168.481487 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -205.718218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.718218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.718218 (E_RNA) where: Base-Base interactions energy: -82.728 where: short stacking energy: -65.986 Base-Backbone interact. energy: 0.848 local terms energy: -123.838822 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: 0.601 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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -198.304902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.304902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.304902 (E_RNA) where: Base-Base interactions energy: -68.683 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.336 local terms energy: -129.285403 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: 2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -706.753192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.753192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.753192 (E_RNA) where: Base-Base interactions energy: -479.414 where: short stacking energy: -212.268 Base-Backbone interact. energy: 0.822 local terms energy: -228.161182 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -72.069 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -663.892331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.892331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.892331 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -206.956 Base-Backbone interact. energy: -0.053 local terms energy: -217.984262 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -626.762520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.762520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.762520 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -175.441 Base-Backbone interact. energy: -2.663 local terms energy: -196.325392 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -610.886118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886118 (E_RNA) where: Base-Base interactions energy: -405.773 where: short stacking energy: -201.912 Base-Backbone interact. energy: -0.283 local terms energy: -204.830024 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -56.496 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -519.778381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.778381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.778381 (E_RNA) where: Base-Base interactions energy: -329.029 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.292 local terms energy: -190.457088 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -482.970585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.970585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.970585 (E_RNA) where: Base-Base interactions energy: -316.588 where: short stacking energy: -138.864 Base-Backbone interact. energy: 0.304 local terms energy: -166.686882 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -426.226121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.226121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.226121 (E_RNA) where: Base-Base interactions energy: -262.193 where: short stacking energy: -138.503 Base-Backbone interact. energy: -1.406 local terms energy: -162.626258 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -448.824799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.824799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.824799 (E_RNA) where: Base-Base interactions energy: -295.302 where: short stacking energy: -156.259 Base-Backbone interact. energy: -3.029 local terms energy: -150.493664 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -28.636 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: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -201.940847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.940847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.940847 (E_RNA) where: Base-Base interactions energy: -82.740 where: short stacking energy: -68.009 Base-Backbone interact. energy: 1.815 local terms energy: -121.015958 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -193.320841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.320841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.320841 (E_RNA) where: Base-Base interactions energy: -78.690 where: short stacking energy: -62.150 Base-Backbone interact. energy: -1.664 local terms energy: -112.966731 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -1.316 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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -708.032413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.032413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.032413 (E_RNA) where: Base-Base interactions energy: -477.180 where: short stacking energy: -221.238 Base-Backbone interact. energy: -0.145 local terms energy: -230.707241 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -72.011 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -665.448118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.448118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.448118 (E_RNA) where: Base-Base interactions energy: -460.660 where: short stacking energy: -204.699 Base-Backbone interact. energy: -0.197 local terms energy: -204.590880 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -636.589668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.589668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.589668 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -175.882 Base-Backbone interact. energy: -0.251 local terms energy: -197.462977 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -588.386222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.386222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.386222 (E_RNA) where: Base-Base interactions energy: -377.611 where: short stacking energy: -191.803 Base-Backbone interact. energy: -0.513 local terms energy: -210.261944 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -28.474 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -512.056903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.056903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.056903 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -161.609 Base-Backbone interact. energy: 1.313 local terms energy: -180.395400 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -462.095038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.095038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.095038 (E_RNA) where: Base-Base interactions energy: -282.065 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.757 local terms energy: -179.272673 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -32.730 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -439.466966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.466966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.466966 (E_RNA) where: Base-Base interactions energy: -277.538 where: short stacking energy: -127.545 Base-Backbone interact. energy: -1.035 local terms energy: -160.894406 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -411.262394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.262394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.262394 (E_RNA) where: Base-Base interactions energy: -253.402 where: short stacking energy: -121.075 Base-Backbone interact. energy: -0.482 local terms energy: -157.378250 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -215.700953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.700953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.700953 (E_RNA) where: Base-Base interactions energy: -81.054 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.338 local terms energy: -134.308629 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -194.009770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.009770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.009770 (E_RNA) where: Base-Base interactions energy: -63.135 where: short stacking energy: -59.048 Base-Backbone interact. energy: -0.675 local terms energy: -130.199940 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -0.050 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: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -711.384001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.384001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.384001 (E_RNA) where: Base-Base interactions energy: -472.776 where: short stacking energy: -227.829 Base-Backbone interact. energy: -1.134 local terms energy: -237.474402 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -75.898 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -676.154120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.154120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.154120 (E_RNA) where: Base-Base interactions energy: -461.309 where: short stacking energy: -206.165 Base-Backbone interact. energy: -0.342 local terms energy: -214.503548 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -59.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -610.012837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.012837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.012837 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -173.524 Base-Backbone interact. energy: -2.105 local terms energy: -181.983780 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -582.287752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.287752 (E_RNA) where: Base-Base interactions energy: -389.516 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.554 local terms energy: -192.217956 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -520.553931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.553931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.553931 (E_RNA) where: Base-Base interactions energy: -355.800 where: short stacking energy: -158.693 Base-Backbone interact. energy: -1.251 local terms energy: -163.502617 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -477.143618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.143618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.143618 (E_RNA) where: Base-Base interactions energy: -305.991 where: short stacking energy: -148.053 Base-Backbone interact. energy: 1.339 local terms energy: -172.491534 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -471.022106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.022106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.022106 (E_RNA) where: Base-Base interactions energy: -303.345 where: short stacking energy: -146.637 Base-Backbone interact. energy: 0.276 local terms energy: -167.953047 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -427.954552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.954552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.954552 (E_RNA) where: Base-Base interactions energy: -277.082 where: short stacking energy: -117.474 Base-Backbone interact. energy: -0.443 local terms energy: -150.429181 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -201.710467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.710467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.710467 (E_RNA) where: Base-Base interactions energy: -70.053 where: short stacking energy: -62.913 Base-Backbone interact. energy: -0.799 local terms energy: -130.858089 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -210.143320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.143320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.143320 (E_RNA) where: Base-Base interactions energy: -100.593 where: short stacking energy: -72.652 Base-Backbone interact. energy: 0.054 local terms energy: -109.605029 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -709.231945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.231945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.231945 (E_RNA) where: Base-Base interactions energy: -479.963 where: short stacking energy: -222.681 Base-Backbone interact. energy: -1.126 local terms energy: -228.143072 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -30.210 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -683.989585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.989585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.989585 (E_RNA) where: Base-Base interactions energy: -473.573 where: short stacking energy: -221.114 Base-Backbone interact. energy: -0.426 local terms energy: -209.990892 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -611.586358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.586358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.586358 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -155.736 Base-Backbone interact. energy: 0.440 local terms energy: -197.085262 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -575.866527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.866527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.866527 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -179.187 Base-Backbone interact. energy: -0.304 local terms energy: -202.183155 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -556.497653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.497653 (E_RNA) where: Base-Base interactions energy: -373.927 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.477 local terms energy: -182.093642 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -459.034925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.034925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.034925 (E_RNA) where: Base-Base interactions energy: -289.736 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.779 local terms energy: -168.520399 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -21.246 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -466.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.289152 (E_RNA) where: Base-Base interactions energy: -296.178 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.707 local terms energy: -169.403926 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -427.986107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.986107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.986107 (E_RNA) where: Base-Base interactions energy: -271.048 where: short stacking energy: -127.890 Base-Backbone interact. energy: -1.048 local terms energy: -155.889967 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -209.840161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.840161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.840161 (E_RNA) where: Base-Base interactions energy: -88.638 where: short stacking energy: -69.252 Base-Backbone interact. energy: -1.903 local terms energy: -119.299097 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -185.327624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.327624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.327624 (E_RNA) where: Base-Base interactions energy: -78.898 where: short stacking energy: -62.367 Base-Backbone interact. energy: -0.091 local terms energy: -106.337955 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -702.149024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.149024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.149024 (E_RNA) where: Base-Base interactions energy: -477.891 where: short stacking energy: -221.060 Base-Backbone interact. energy: 0.001 local terms energy: -224.258810 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -68.429 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: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -687.062505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.062505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.062505 (E_RNA) where: Base-Base interactions energy: -463.242 where: short stacking energy: -202.568 Base-Backbone interact. energy: -0.254 local terms energy: -223.567131 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -60.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -592.429166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.429166 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -176.354 Base-Backbone interact. energy: 2.639 local terms energy: -194.544121 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -583.387564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387564 (E_RNA) where: Base-Base interactions energy: -387.158 where: short stacking energy: -186.091 Base-Backbone interact. energy: 1.701 local terms energy: -197.930736 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -575.001283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.001283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.001283 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -173.222 Base-Backbone interact. energy: 0.470 local terms energy: -183.014755 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -24.232 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: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -506.237263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.237263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.237263 (E_RNA) where: Base-Base interactions energy: -318.015 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.291 local terms energy: -187.931345 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -487.994158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.994158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.994158 (E_RNA) where: Base-Base interactions energy: -305.357 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.634 local terms energy: -182.003261 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -39.855 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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -435.254417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.254417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.254417 (E_RNA) where: Base-Base interactions energy: -289.032 where: short stacking energy: -124.592 Base-Backbone interact. energy: -0.762 local terms energy: -145.460485 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -231.139699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.139699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.139699 (E_RNA) where: Base-Base interactions energy: -115.204 where: short stacking energy: -72.326 Base-Backbone interact. energy: -1.565 local terms energy: -114.370562 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: 0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -185.190686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.190686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.190686 (E_RNA) where: Base-Base interactions energy: -75.952 where: short stacking energy: -52.492 Base-Backbone interact. energy: 1.618 local terms energy: -110.856796 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: 12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -686.245628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.245628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.245628 (E_RNA) where: Base-Base interactions energy: -460.183 where: short stacking energy: -202.412 Base-Backbone interact. energy: -0.760 local terms energy: -225.302738 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -688.453180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.453180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.453180 (E_RNA) where: Base-Base interactions energy: -471.365 where: short stacking energy: -220.941 Base-Backbone interact. energy: -0.502 local terms energy: -216.586619 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -35.204 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: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -603.409982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.409982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.409982 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -158.899 Base-Backbone interact. energy: -1.068 local terms energy: -175.521740 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -593.722100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.722100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722100 (E_RNA) where: Base-Base interactions energy: -395.197 where: short stacking energy: -176.829 Base-Backbone interact. energy: -0.259 local terms energy: -198.266776 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -579.408353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.408353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.408353 (E_RNA) where: Base-Base interactions energy: -383.839 where: short stacking energy: -184.309 Base-Backbone interact. energy: -1.715 local terms energy: -193.854921 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -52.763 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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -489.596447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.596447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.596447 (E_RNA) where: Base-Base interactions energy: -307.703 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.454 local terms energy: -181.440006 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -495.587276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.587276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.587276 (E_RNA) where: Base-Base interactions energy: -309.384 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.152 local terms energy: -186.051820 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -451.070971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.070971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.070971 (E_RNA) where: Base-Base interactions energy: -299.923 where: short stacking energy: -125.904 Base-Backbone interact. energy: 1.708 local terms energy: -152.855639 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -206.916564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.916564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.916564 (E_RNA) where: Base-Base interactions energy: -83.254 where: short stacking energy: -66.771 Base-Backbone interact. energy: 0.473 local terms energy: -124.136188 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -187.119408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.119408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.119408 (E_RNA) where: Base-Base interactions energy: -59.138 where: short stacking energy: -55.097 Base-Backbone interact. energy: -1.554 local terms energy: -126.427486 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: 6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -709.516726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.516726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.516726 (E_RNA) where: Base-Base interactions energy: -476.359 where: short stacking energy: -216.205 Base-Backbone interact. energy: -0.523 local terms energy: -232.634817 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -68.654 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: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -691.680329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.680329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.680329 (E_RNA) where: Base-Base interactions energy: -460.891 where: short stacking energy: -219.312 Base-Backbone interact. energy: 1.446 local terms energy: -232.236283 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -67.498 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -609.556027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.556027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.556027 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -180.340 Base-Backbone interact. energy: -0.466 local terms energy: -188.164995 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -598.425190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425190 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -185.047 Base-Backbone interact. energy: -0.252 local terms energy: -193.447039 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -593.608677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.608677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608677 (E_RNA) where: Base-Base interactions energy: -393.270 where: short stacking energy: -177.246 Base-Backbone interact. energy: 1.792 local terms energy: -202.130978 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -481.714486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.714486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.714486 (E_RNA) where: Base-Base interactions energy: -308.081 where: short stacking energy: -152.660 Base-Backbone interact. energy: 1.251 local terms energy: -174.884245 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -455.198559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.198559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.198559 (E_RNA) where: Base-Base interactions energy: -283.563 where: short stacking energy: -128.389 Base-Backbone interact. energy: 1.230 local terms energy: -172.864683 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -444.175197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.175197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.175197 (E_RNA) where: Base-Base interactions energy: -280.612 where: short stacking energy: -119.790 Base-Backbone interact. energy: -1.742 local terms energy: -161.821379 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -207.200288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.200288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.200288 (E_RNA) where: Base-Base interactions energy: -88.023 where: short stacking energy: -48.288 Base-Backbone interact. energy: 1.043 local terms energy: -120.220136 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -2.898 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: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -183.673153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.673153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.673153 (E_RNA) where: Base-Base interactions energy: -68.704 where: short stacking energy: -66.836 Base-Backbone interact. energy: 0.296 local terms energy: -115.265583 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: 0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -732.132240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.132240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.132240 (E_RNA) where: Base-Base interactions energy: -499.508 where: short stacking energy: -234.706 Base-Backbone interact. energy: 1.518 local terms energy: -234.142808 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -72.215 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -675.135511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.135511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.135511 (E_RNA) where: Base-Base interactions energy: -465.666 where: short stacking energy: -203.505 Base-Backbone interact. energy: 0.396 local terms energy: -209.865004 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -63.586 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -610.572562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.572562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.572562 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -183.906 Base-Backbone interact. energy: -1.265 local terms energy: -184.050394 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -41.386 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: 71 Temperature: 1.050000 Total energy: -580.722079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.722079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.722079 (E_RNA) where: Base-Base interactions energy: -375.929 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.743 local terms energy: -204.050516 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -54.919 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: 71 Temperature: 1.100000 Total energy: -595.935420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.935420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.935420 (E_RNA) where: Base-Base interactions energy: -400.692 where: short stacking energy: -186.864 Base-Backbone interact. energy: -0.652 local terms energy: -194.591282 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -497.787766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.787766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.787766 (E_RNA) where: Base-Base interactions energy: -320.585 where: short stacking energy: -172.671 Base-Backbone interact. energy: 0.119 local terms energy: -177.322173 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -46.209 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: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -460.480536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.480536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.480536 (E_RNA) where: Base-Base interactions energy: -308.287 where: short stacking energy: -142.028 Base-Backbone interact. energy: -1.540 local terms energy: -150.653447 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -29.898 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: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -456.942613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.942613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.942613 (E_RNA) where: Base-Base interactions energy: -294.501 where: short stacking energy: -146.612 Base-Backbone interact. energy: 1.285 local terms energy: -163.726454 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -211.066624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.066624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.066624 (E_RNA) where: Base-Base interactions energy: -89.233 where: short stacking energy: -52.645 Base-Backbone interact. energy: 0.974 local terms energy: -122.807877 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -4.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -203.093092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.093092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.093092 (E_RNA) where: Base-Base interactions energy: -76.540 where: short stacking energy: -47.809 Base-Backbone interact. energy: -0.711 local terms energy: -125.842478 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: 3.532 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: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -702.517355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.517355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.517355 (E_RNA) where: Base-Base interactions energy: -475.720 where: short stacking energy: -218.080 Base-Backbone interact. energy: -0.719 local terms energy: -226.078752 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -676.404828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.404828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.404828 (E_RNA) where: Base-Base interactions energy: -457.394 where: short stacking energy: -210.735 Base-Backbone interact. energy: 0.260 local terms energy: -219.270716 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -602.338480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.338480 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -189.714 Base-Backbone interact. energy: -0.429 local terms energy: -193.707198 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -595.792694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.792694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792694 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -168.809 Base-Backbone interact. energy: -1.657 local terms energy: -180.320648 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -25.393 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: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -607.342744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.342744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.342744 (E_RNA) where: Base-Base interactions energy: -407.893 where: short stacking energy: -181.637 Base-Backbone interact. energy: -0.770 local terms energy: -198.679713 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -454.850182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.850182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.850182 (E_RNA) where: Base-Base interactions energy: -291.322 where: short stacking energy: -141.520 Base-Backbone interact. energy: -2.445 local terms energy: -161.082636 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -470.974592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.974592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.974592 (E_RNA) where: Base-Base interactions energy: -297.945 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.441 local terms energy: -172.588878 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -435.709945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.709945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.709945 (E_RNA) where: Base-Base interactions energy: -272.297 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.817 local terms energy: -162.595150 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -23.605 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: 72 Temperature: 1.300000 Total energy: -206.022154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.022154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.022154 (E_RNA) where: Base-Base interactions energy: -89.506 where: short stacking energy: -73.284 Base-Backbone interact. energy: -0.715 local terms energy: -115.801600 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -194.227499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.227499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.227499 (E_RNA) where: Base-Base interactions energy: -98.420 where: short stacking energy: -55.117 Base-Backbone interact. energy: -0.692 local terms energy: -95.115432 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -698.791595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.791595 (E_RNA) where: Base-Base interactions energy: -463.109 where: short stacking energy: -215.955 Base-Backbone interact. energy: -1.101 local terms energy: -234.582076 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -66.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -689.523128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.523128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.523128 (E_RNA) where: Base-Base interactions energy: -467.567 where: short stacking energy: -220.021 Base-Backbone interact. energy: -0.711 local terms energy: -221.245022 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -69.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -598.627852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627852 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -190.937 Base-Backbone interact. energy: -0.207 local terms energy: -207.310529 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -617.109214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.109214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.109214 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -205.127 Base-Backbone interact. energy: -0.984 local terms energy: -194.878372 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -572.369625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.369625 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.734 local terms energy: -171.154804 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -37.087 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -504.739876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.739876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.739876 (E_RNA) where: Base-Base interactions energy: -337.479 where: short stacking energy: -154.609 Base-Backbone interact. energy: 2.470 local terms energy: -169.730902 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -39.766 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: 73 Temperature: 1.200000 Total energy: -437.084920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.084920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.084920 (E_RNA) where: Base-Base interactions energy: -285.732 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.541 local terms energy: -150.811142 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -441.836773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.836773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.836773 (E_RNA) where: Base-Base interactions energy: -284.635 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.905 local terms energy: -156.296312 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -219.521170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.521170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.521170 (E_RNA) where: Base-Base interactions energy: -85.729 where: short stacking energy: -68.304 Base-Backbone interact. energy: 2.629 local terms energy: -136.420288 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -3.007 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -187.843239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.843239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.843239 (E_RNA) where: Base-Base interactions energy: -69.154 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.204 local terms energy: -118.484894 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: 8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -685.498496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.498496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.498496 (E_RNA) where: Base-Base interactions energy: -458.375 where: short stacking energy: -213.683 Base-Backbone interact. energy: -0.543 local terms energy: -226.580538 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -687.247580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.247580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.247580 (E_RNA) where: Base-Base interactions energy: -464.890 where: short stacking energy: -208.659 Base-Backbone interact. energy: -1.324 local terms energy: -221.033811 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -62.927 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: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -652.214577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.214577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.214577 (E_RNA) where: Base-Base interactions energy: -447.704 where: short stacking energy: -204.806 Base-Backbone interact. energy: -0.060 local terms energy: -204.450870 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -58.557 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: 74 Temperature: 1.050000 Total energy: -582.512755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512755 (E_RNA) where: Base-Base interactions energy: -391.237 where: short stacking energy: -179.293 Base-Backbone interact. energy: -0.447 local terms energy: -190.829245 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -537.037020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.037020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.037020 (E_RNA) where: Base-Base interactions energy: -340.321 where: short stacking energy: -162.509 Base-Backbone interact. energy: 0.126 local terms energy: -196.842761 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -552.426285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.426285 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -142.385 Base-Backbone interact. energy: -1.744 local terms energy: -168.229661 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -444.484470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.484470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.484470 (E_RNA) where: Base-Base interactions energy: -276.104 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.346 local terms energy: -168.033738 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -35.574 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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -441.308683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.308683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.308683 (E_RNA) where: Base-Base interactions energy: -292.118 where: short stacking energy: -120.377 Base-Backbone interact. energy: 0.794 local terms energy: -149.984586 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -20.862 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: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -206.006362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.006362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.006362 (E_RNA) where: Base-Base interactions energy: -94.437 where: short stacking energy: -55.871 Base-Backbone interact. energy: 3.019 local terms energy: -114.588392 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -193.630571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.630571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.630571 (E_RNA) where: Base-Base interactions energy: -82.149 where: short stacking energy: -63.927 Base-Backbone interact. energy: 2.749 local terms energy: -114.230377 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: 4.298 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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -700.491015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.491015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.491015 (E_RNA) where: Base-Base interactions energy: -478.796 where: short stacking energy: -209.277 Base-Backbone interact. energy: -0.050 local terms energy: -221.645035 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -686.108635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.108635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.108635 (E_RNA) where: Base-Base interactions energy: -463.360 where: short stacking energy: -207.812 Base-Backbone interact. energy: -0.280 local terms energy: -222.468574 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -651.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.135776 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -203.288 Base-Backbone interact. energy: -0.467 local terms energy: -209.488458 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -37.532 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -569.338886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.338886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.338886 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -176.307 Base-Backbone interact. energy: -0.343 local terms energy: -197.745053 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -509.115867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.115867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.115867 (E_RNA) where: Base-Base interactions energy: -327.658 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.998 local terms energy: -180.459680 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -42.098 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -568.795359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.795359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795359 (E_RNA) where: Base-Base interactions energy: -395.358 where: short stacking energy: -164.442 Base-Backbone interact. energy: -1.563 local terms energy: -171.873818 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -454.886212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.886212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.886212 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.495 local terms energy: -166.907234 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -431.771030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.771030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.771030 (E_RNA) where: Base-Base interactions energy: -282.094 where: short stacking energy: -131.354 Base-Backbone interact. energy: 1.020 local terms energy: -150.697429 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -222.141068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.141068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.141068 (E_RNA) where: Base-Base interactions energy: -98.743 where: short stacking energy: -67.107 Base-Backbone interact. energy: -2.961 local terms energy: -120.436428 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -217.226270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.226270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.226270 (E_RNA) where: Base-Base interactions energy: -86.811 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.695 local terms energy: -129.720478 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -716.015412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.015412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.015412 (E_RNA) where: Base-Base interactions energy: -477.665 where: short stacking energy: -232.087 Base-Backbone interact. energy: -0.004 local terms energy: -238.346033 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -71.412 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: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -693.047286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.047286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.047286 (E_RNA) where: Base-Base interactions energy: -464.551 where: short stacking energy: -204.309 Base-Backbone interact. energy: -0.160 local terms energy: -228.336959 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -665.995947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.995947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.995947 (E_RNA) where: Base-Base interactions energy: -446.007 where: short stacking energy: -200.081 Base-Backbone interact. energy: -0.938 local terms energy: -219.051160 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -595.054230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.054230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054230 (E_RNA) where: Base-Base interactions energy: -381.516 where: short stacking energy: -193.192 Base-Backbone interact. energy: -1.033 local terms energy: -212.505380 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -57.729 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -565.220839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.220839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220839 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.060 local terms energy: -174.386791 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -518.126203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.126203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.126203 (E_RNA) where: Base-Base interactions energy: -340.743 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.454 local terms energy: -176.929417 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -424.346721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.346721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.346721 (E_RNA) where: Base-Base interactions energy: -264.499 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.242 local terms energy: -159.605491 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -454.283933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.283933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.283933 (E_RNA) where: Base-Base interactions energy: -274.951 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.647 local terms energy: -178.685188 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -196.904892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.904892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.904892 (E_RNA) where: Base-Base interactions energy: -77.972 where: short stacking energy: -71.391 Base-Backbone interact. energy: -0.715 local terms energy: -118.217878 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -189.235514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.235514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.235514 (E_RNA) where: Base-Base interactions energy: -57.066 where: short stacking energy: -51.791 Base-Backbone interact. energy: -0.322 local terms energy: -131.847708 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: 3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -705.560089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.560089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.560089 (E_RNA) where: Base-Base interactions energy: -471.495 where: short stacking energy: -233.411 Base-Backbone interact. energy: -0.045 local terms energy: -234.019534 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -687.993533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.993533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.993533 (E_RNA) where: Base-Base interactions energy: -467.039 where: short stacking energy: -209.285 Base-Backbone interact. energy: -0.351 local terms energy: -220.603938 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -62.762 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: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -652.736490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.736490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.736490 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -198.104 Base-Backbone interact. energy: -0.814 local terms energy: -212.997593 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -60.304 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -576.858071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858071 (E_RNA) where: Base-Base interactions energy: -376.037 where: short stacking energy: -152.805 Base-Backbone interact. energy: 0.760 local terms energy: -201.581821 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -40.600 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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -590.702156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702156 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -180.134 Base-Backbone interact. energy: -0.530 local terms energy: -195.506757 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -54.001 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -503.835094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.835094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.835094 (E_RNA) where: Base-Base interactions energy: -317.285 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.498 local terms energy: -186.052276 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -37.243 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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -446.455117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.455117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.455117 (E_RNA) where: Base-Base interactions energy: -284.585 where: short stacking energy: -128.879 Base-Backbone interact. energy: -0.062 local terms energy: -161.807841 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -420.325281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.325281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.325281 (E_RNA) where: Base-Base interactions energy: -252.520 where: short stacking energy: -123.773 Base-Backbone interact. energy: -1.624 local terms energy: -166.181300 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -199.026901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.026901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.026901 (E_RNA) where: Base-Base interactions energy: -59.963 where: short stacking energy: -58.023 Base-Backbone interact. energy: -0.925 local terms energy: -138.138060 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -191.059530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.059530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.059530 (E_RNA) where: Base-Base interactions energy: -76.997 where: short stacking energy: -71.888 Base-Backbone interact. energy: -1.130 local terms energy: -112.932623 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -695.886492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.886492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.886492 (E_RNA) where: Base-Base interactions energy: -465.578 where: short stacking energy: -221.266 Base-Backbone interact. energy: -0.027 local terms energy: -230.281104 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -68.053 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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -685.814468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.814468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.814468 (E_RNA) where: Base-Base interactions energy: -463.885 where: short stacking energy: -222.657 Base-Backbone interact. energy: -0.065 local terms energy: -221.864042 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -585.184105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.184105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184105 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -160.961 Base-Backbone interact. energy: -1.401 local terms energy: -190.892864 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -629.954343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.954343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.954343 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -191.188 Base-Backbone interact. energy: -2.671 local terms energy: -190.754925 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -49.811 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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -593.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882660 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -176.036 Base-Backbone interact. energy: 0.802 local terms energy: -201.905246 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -493.490186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.490186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.490186 (E_RNA) where: Base-Base interactions energy: -315.539 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.544 local terms energy: -177.407460 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -35.765 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -446.688392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.688392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.688392 (E_RNA) where: Base-Base interactions energy: -287.763 where: short stacking energy: -125.944 Base-Backbone interact. energy: 0.787 local terms energy: -159.712396 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -22.799 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -419.370481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.370481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.370481 (E_RNA) where: Base-Base interactions energy: -264.377 where: short stacking energy: -127.250 Base-Backbone interact. energy: -1.884 local terms energy: -153.108999 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -30.481 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -202.878666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.878666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.878666 (E_RNA) where: Base-Base interactions energy: -71.262 where: short stacking energy: -67.467 Base-Backbone interact. energy: 0.465 local terms energy: -132.081839 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -3.541 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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -195.818755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.818755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.818755 (E_RNA) where: Base-Base interactions energy: -77.920 where: short stacking energy: -58.460 Base-Backbone interact. energy: 0.432 local terms energy: -118.331646 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: 2.477 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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -697.680235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.680235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.680235 (E_RNA) where: Base-Base interactions energy: -466.721 where: short stacking energy: -211.924 Base-Backbone interact. energy: -1.268 local terms energy: -229.691270 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -66.421 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: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -685.277448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.277448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.277448 (E_RNA) where: Base-Base interactions energy: -448.535 where: short stacking energy: -201.226 Base-Backbone interact. energy: -0.521 local terms energy: -236.221681 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -68.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -596.090511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090511 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -180.875 Base-Backbone interact. energy: -0.691 local terms energy: -198.517003 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -623.196303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.196303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.196303 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -205.911 Base-Backbone interact. energy: 2.064 local terms energy: -217.568112 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -580.731701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.731701 (E_RNA) where: Base-Base interactions energy: -381.410 where: short stacking energy: -160.641 Base-Backbone interact. energy: 1.107 local terms energy: -200.428939 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -498.190379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.190379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.190379 (E_RNA) where: Base-Base interactions energy: -324.138 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.374 local terms energy: -173.678048 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -443.009404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.009404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.009404 (E_RNA) where: Base-Base interactions energy: -267.269 where: short stacking energy: -126.565 Base-Backbone interact. energy: 0.283 local terms energy: -176.023419 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -427.733532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.733532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.733532 (E_RNA) where: Base-Base interactions energy: -268.658 where: short stacking energy: -138.409 Base-Backbone interact. energy: -0.067 local terms energy: -159.008527 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -200.463713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.463713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.463713 (E_RNA) where: Base-Base interactions energy: -77.094 where: short stacking energy: -71.197 Base-Backbone interact. energy: 1.191 local terms energy: -124.561231 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -173.370770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.370770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.370770 (E_RNA) where: Base-Base interactions energy: -46.542 where: short stacking energy: -44.914 Base-Backbone interact. energy: 0.485 local terms energy: -127.313454 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: 1.675 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: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -711.482220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.482220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.482220 (E_RNA) where: Base-Base interactions energy: -474.160 where: short stacking energy: -224.822 Base-Backbone interact. energy: 0.322 local terms energy: -237.644656 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -671.035927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.035927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.035927 (E_RNA) where: Base-Base interactions energy: -457.229 where: short stacking energy: -218.383 Base-Backbone interact. energy: -0.069 local terms energy: -213.738026 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -64.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -664.967130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.967130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.967130 (E_RNA) where: Base-Base interactions energy: -450.826 where: short stacking energy: -198.653 Base-Backbone interact. energy: -0.557 local terms energy: -213.584480 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -59.472 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -568.695877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.695877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695877 (E_RNA) where: Base-Base interactions energy: -377.956 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.052 local terms energy: -190.687789 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -39.663 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: 80 Temperature: 1.100000 Total energy: -558.628071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.628071 (E_RNA) where: Base-Base interactions energy: -366.415 where: short stacking energy: -173.646 Base-Backbone interact. energy: -0.257 local terms energy: -191.956055 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -24.948 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: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -489.545598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.545598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.545598 (E_RNA) where: Base-Base interactions energy: -312.575 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.580 local terms energy: -176.390726 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -452.454577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.454577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.454577 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -134.013 Base-Backbone interact. energy: 0.676 local terms energy: -151.401556 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -332.361254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.361254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.361254 (E_RNA) where: Base-Base interactions energy: -171.864 where: short stacking energy: -89.343 Base-Backbone interact. energy: -0.317 local terms energy: -160.179532 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -21.960 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: 80 Temperature: 1.300000 Total energy: -218.726409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.726409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.726409 (E_RNA) where: Base-Base interactions energy: -83.578 where: short stacking energy: -64.450 Base-Backbone interact. energy: -0.939 local terms energy: -134.209190 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -3.159 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -196.219797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.219797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.219797 (E_RNA) where: Base-Base interactions energy: -81.244 where: short stacking energy: -72.428 Base-Backbone interact. energy: 2.225 local terms energy: -117.201212 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.109 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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -697.939023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.939023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.939023 (E_RNA) where: Base-Base interactions energy: -469.261 where: short stacking energy: -214.315 Base-Backbone interact. energy: -0.969 local terms energy: -227.708926 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -71.033 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -677.928615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.928615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.928615 (E_RNA) where: Base-Base interactions energy: -468.066 where: short stacking energy: -206.057 Base-Backbone interact. energy: -2.644 local terms energy: -207.218807 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -64.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -662.126510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.126510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.126510 (E_RNA) where: Base-Base interactions energy: -447.164 where: short stacking energy: -205.951 Base-Backbone interact. energy: -0.979 local terms energy: -213.983477 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -62.076 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -638.333890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.333890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.333890 (E_RNA) where: Base-Base interactions energy: -424.562 where: short stacking energy: -204.635 Base-Backbone interact. energy: -0.115 local terms energy: -213.656942 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -64.447 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -565.503304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.503304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.503304 (E_RNA) where: Base-Base interactions energy: -375.522 where: short stacking energy: -166.645 Base-Backbone interact. energy: 0.043 local terms energy: -190.024330 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -35.703 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -493.289172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.289172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.289172 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.395 local terms energy: -168.447194 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -485.732881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.732881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.732881 (E_RNA) where: Base-Base interactions energy: -309.177 where: short stacking energy: -135.660 Base-Backbone interact. energy: -1.146 local terms energy: -175.409955 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -396.059156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.059156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.059156 (E_RNA) where: Base-Base interactions energy: -249.950 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.235 local terms energy: -145.874382 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -201.971987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.971987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.971987 (E_RNA) where: Base-Base interactions energy: -72.859 where: short stacking energy: -65.740 Base-Backbone interact. energy: 0.026 local terms energy: -129.138267 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -187.216581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.216581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.216581 (E_RNA) where: Base-Base interactions energy: -64.527 where: short stacking energy: -62.730 Base-Backbone interact. energy: -0.821 local terms energy: -121.869027 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -8.653 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -715.141822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.141822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.141822 (E_RNA) where: Base-Base interactions energy: -484.481 where: short stacking energy: -219.208 Base-Backbone interact. energy: -0.550 local terms energy: -230.110985 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -37.026 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -688.902660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.902660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.902660 (E_RNA) where: Base-Base interactions energy: -468.489 where: short stacking energy: -220.567 Base-Backbone interact. energy: -0.113 local terms energy: -220.301457 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -69.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -644.861913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.861913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.861913 (E_RNA) where: Base-Base interactions energy: -446.744 where: short stacking energy: -199.946 Base-Backbone interact. energy: 0.756 local terms energy: -198.873517 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -57.709 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: 82 Temperature: 1.050000 Total energy: -648.574268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.574268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.574268 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -209.969 Base-Backbone interact. energy: -0.905 local terms energy: -220.071658 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -59.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -564.960251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.960251 (E_RNA) where: Base-Base interactions energy: -381.442 where: short stacking energy: -149.231 Base-Backbone interact. energy: -2.755 local terms energy: -180.763279 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -497.977919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.977919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.977919 (E_RNA) where: Base-Base interactions energy: -320.421 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.312 local terms energy: -177.245409 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -416.221269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.221269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.221269 (E_RNA) where: Base-Base interactions energy: -255.129 where: short stacking energy: -133.744 Base-Backbone interact. energy: 3.093 local terms energy: -164.184653 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -423.909648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.909648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.909648 (E_RNA) where: Base-Base interactions energy: -285.534 where: short stacking energy: -100.639 Base-Backbone interact. energy: -2.147 local terms energy: -136.228431 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -275.085569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.085569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.085569 (E_RNA) where: Base-Base interactions energy: -146.550 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.901 local terms energy: -127.634084 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -202.506782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.506782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.506782 (E_RNA) where: Base-Base interactions energy: -83.741 where: short stacking energy: -68.574 Base-Backbone interact. energy: 3.450 local terms energy: -122.215986 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -697.493210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.493210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.493210 (E_RNA) where: Base-Base interactions energy: -474.543 where: short stacking energy: -211.094 Base-Backbone interact. energy: -0.995 local terms energy: -221.954982 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -61.648 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -695.253863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.253863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.253863 (E_RNA) where: Base-Base interactions energy: -456.196 where: short stacking energy: -218.815 Base-Backbone interact. energy: -0.044 local terms energy: -239.013990 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -68.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -617.237122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.237122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.237122 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -179.740 Base-Backbone interact. energy: -0.817 local terms energy: -187.565948 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -47.941 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: 83 Temperature: 1.050000 Total energy: -630.357173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.357173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.357173 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -192.977 Base-Backbone interact. energy: -0.398 local terms energy: -207.296513 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -56.558 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: 83 Temperature: 1.100000 Total energy: -566.132062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.132062 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -156.860 Base-Backbone interact. energy: -1.940 local terms energy: -182.862903 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -39.368 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -438.188091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.188091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.188091 (E_RNA) where: Base-Base interactions energy: -273.324 where: short stacking energy: -140.700 Base-Backbone interact. energy: 0.296 local terms energy: -165.159908 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -29.065 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -470.705415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.705415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.705415 (E_RNA) where: Base-Base interactions energy: -312.039 where: short stacking energy: -142.047 Base-Backbone interact. energy: -1.217 local terms energy: -157.449450 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -419.560622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.560622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.560622 (E_RNA) where: Base-Base interactions energy: -279.044 where: short stacking energy: -113.132 Base-Backbone interact. energy: -0.466 local terms energy: -140.050415 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -327.082266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.082266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.082266 (E_RNA) where: Base-Base interactions energy: -188.284 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.454 local terms energy: -138.344174 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -180.896173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.896173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.896173 (E_RNA) where: Base-Base interactions energy: -69.628 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.213 local terms energy: -111.055094 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -18.049 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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -704.179695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.179695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.179695 (E_RNA) where: Base-Base interactions energy: -482.693 where: short stacking energy: -221.361 Base-Backbone interact. energy: 0.204 local terms energy: -221.690424 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -62.747 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -684.971237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.971237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.971237 (E_RNA) where: Base-Base interactions energy: -470.007 where: short stacking energy: -214.824 Base-Backbone interact. energy: -0.017 local terms energy: -214.947346 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -61.485 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -645.724001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.724001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.724001 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -195.279 Base-Backbone interact. energy: -0.919 local terms energy: -225.962640 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -65.227 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -641.976349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.976349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.976349 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -198.417 Base-Backbone interact. energy: -0.418 local terms energy: -210.454222 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -578.665184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665184 (E_RNA) where: Base-Base interactions energy: -394.773 where: short stacking energy: -174.347 Base-Backbone interact. energy: -2.731 local terms energy: -181.161120 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.761 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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -434.635549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.635549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.635549 (E_RNA) where: Base-Base interactions energy: -261.248 where: short stacking energy: -126.033 Base-Backbone interact. energy: -1.467 local terms energy: -171.920933 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -461.983323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.983323 (E_RNA) where: Base-Base interactions energy: -304.813 where: short stacking energy: -134.616 Base-Backbone interact. energy: -0.263 local terms energy: -156.907023 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -426.509794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.509794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.509794 (E_RNA) where: Base-Base interactions energy: -264.574 where: short stacking energy: -123.546 Base-Backbone interact. energy: 0.305 local terms energy: -162.240467 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -351.373998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.373998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.373998 (E_RNA) where: Base-Base interactions energy: -212.098 where: short stacking energy: -108.893 Base-Backbone interact. energy: -0.448 local terms energy: -138.827357 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -182.693805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.693805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.693805 (E_RNA) where: Base-Base interactions energy: -71.481 where: short stacking energy: -61.918 Base-Backbone interact. energy: 1.746 local terms energy: -112.959426 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: 1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -696.244495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.244495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.244495 (E_RNA) where: Base-Base interactions energy: -463.034 where: short stacking energy: -185.416 Base-Backbone interact. energy: -0.881 local terms energy: -232.329976 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -58.389 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -681.503334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.503334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.503334 (E_RNA) where: Base-Base interactions energy: -453.196 where: short stacking energy: -218.917 Base-Backbone interact. energy: -0.789 local terms energy: -227.518908 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -68.345 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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -646.476156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.476156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.476156 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -190.136 Base-Backbone interact. energy: -0.589 local terms energy: -216.534695 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -57.927 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: 85 Temperature: 1.050000 Total energy: -631.935660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.935660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.935660 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -204.943 Base-Backbone interact. energy: -0.114 local terms energy: -215.675042 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -58.437 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -567.773950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.773950 (E_RNA) where: Base-Base interactions energy: -391.885 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.400 local terms energy: -175.489689 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -517.670093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.670093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.670093 (E_RNA) where: Base-Base interactions energy: -336.650 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.494 local terms energy: -180.525823 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -452.126477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.126477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.126477 (E_RNA) where: Base-Base interactions energy: -292.550 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.382 local terms energy: -159.194104 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -371.572571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.572571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.572571 (E_RNA) where: Base-Base interactions energy: -218.188 where: short stacking energy: -122.331 Base-Backbone interact. energy: 0.989 local terms energy: -154.373893 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -413.267883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.267883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.267883 (E_RNA) where: Base-Base interactions energy: -278.146 where: short stacking energy: -122.784 Base-Backbone interact. energy: 0.055 local terms energy: -135.177269 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -210.827164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.827164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.827164 (E_RNA) where: Base-Base interactions energy: -108.919 where: short stacking energy: -63.339 Base-Backbone interact. energy: -0.759 local terms energy: -101.149446 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: 6.481 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: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -701.118154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.118154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.118154 (E_RNA) where: Base-Base interactions energy: -466.596 where: short stacking energy: -222.830 Base-Backbone interact. energy: -0.915 local terms energy: -233.607259 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -34.131 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -670.208218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.208218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.208218 (E_RNA) where: Base-Base interactions energy: -468.404 where: short stacking energy: -181.960 Base-Backbone interact. energy: 0.564 local terms energy: -202.368047 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -676.027489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.027489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.027489 (E_RNA) where: Base-Base interactions energy: -448.617 where: short stacking energy: -198.291 Base-Backbone interact. energy: -0.703 local terms energy: -226.707387 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -634.426688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.426688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.426688 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -198.714 Base-Backbone interact. energy: -0.791 local terms energy: -220.500811 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -559.443723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.443723 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -162.563 Base-Backbone interact. energy: 2.069 local terms energy: -167.504503 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -499.213885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.213885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.213885 (E_RNA) where: Base-Base interactions energy: -321.306 where: short stacking energy: -155.075 Base-Backbone interact. energy: -1.825 local terms energy: -176.083148 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -21.452 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -442.590003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.590003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.590003 (E_RNA) where: Base-Base interactions energy: -266.105 where: short stacking energy: -130.502 Base-Backbone interact. energy: -1.007 local terms energy: -175.478301 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -358.474189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.474189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.474189 (E_RNA) where: Base-Base interactions energy: -206.835 where: short stacking energy: -96.830 Base-Backbone interact. energy: 1.452 local terms energy: -153.090981 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -426.901299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.901299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.901299 (E_RNA) where: Base-Base interactions energy: -269.023 where: short stacking energy: -122.555 Base-Backbone interact. energy: -0.513 local terms energy: -157.365989 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -218.462426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.462426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.462426 (E_RNA) where: Base-Base interactions energy: -100.010 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.679 local terms energy: -117.773452 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -696.406181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.406181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.406181 (E_RNA) where: Base-Base interactions energy: -468.634 where: short stacking energy: -223.652 Base-Backbone interact. energy: -0.609 local terms energy: -227.162643 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -712.511648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.511648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.511648 (E_RNA) where: Base-Base interactions energy: -488.724 where: short stacking energy: -224.557 Base-Backbone interact. energy: -0.109 local terms energy: -223.679250 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -671.392190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.392190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.392190 (E_RNA) where: Base-Base interactions energy: -472.858 where: short stacking energy: -189.666 Base-Backbone interact. energy: -1.419 local terms energy: -197.115341 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -636.195833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.195833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.195833 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -190.142 Base-Backbone interact. energy: 0.149 local terms energy: -217.960150 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -574.469525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469525 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -166.433 Base-Backbone interact. energy: 1.909 local terms energy: -161.542131 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -519.695723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.695723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.695723 (E_RNA) where: Base-Base interactions energy: -332.599 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.620 local terms energy: -186.476730 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -453.915651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.915651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.915651 (E_RNA) where: Base-Base interactions energy: -270.585 where: short stacking energy: -134.634 Base-Backbone interact. energy: 0.250 local terms energy: -183.580482 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -38.964 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -439.990635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.990635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.990635 (E_RNA) where: Base-Base interactions energy: -277.940 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.725 local terms energy: -161.325079 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -349.465327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.465327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.465327 (E_RNA) where: Base-Base interactions energy: -203.192 where: short stacking energy: -110.824 Base-Backbone interact. energy: -0.193 local terms energy: -146.081008 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -180.879881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.879881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.879881 (E_RNA) where: Base-Base interactions energy: -54.900 where: short stacking energy: -40.016 Base-Backbone interact. energy: -1.444 local terms energy: -124.536424 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -0.037 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -712.710563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.710563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.710563 (E_RNA) where: Base-Base interactions energy: -492.396 where: short stacking energy: -223.350 Base-Backbone interact. energy: -0.454 local terms energy: -219.860873 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -662.910237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.910237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.910237 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -208.330 Base-Backbone interact. energy: -0.156 local terms energy: -220.458341 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -671.713555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.713555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.713555 (E_RNA) where: Base-Base interactions energy: -448.497 where: short stacking energy: -205.358 Base-Backbone interact. energy: -1.347 local terms energy: -221.869213 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -655.554346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.554346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.554346 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -201.868 Base-Backbone interact. energy: -0.604 local terms energy: -212.380211 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -60.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -518.903696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.903696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.903696 (E_RNA) where: Base-Base interactions energy: -321.377 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.178 local terms energy: -197.347848 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -568.943609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.943609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.943609 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -179.299 Base-Backbone interact. energy: -0.363 local terms energy: -171.813228 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -472.622792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.622792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.622792 (E_RNA) where: Base-Base interactions energy: -283.799 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.014 local terms energy: -188.809566 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -426.826476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.826476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.826476 (E_RNA) where: Base-Base interactions energy: -269.846 where: short stacking energy: -127.115 Base-Backbone interact. energy: 3.005 local terms energy: -159.985348 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -346.998493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.998493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.998493 (E_RNA) where: Base-Base interactions energy: -202.275 where: short stacking energy: -93.773 Base-Backbone interact. energy: -1.031 local terms energy: -143.692994 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -180.624088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.624088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.624088 (E_RNA) where: Base-Base interactions energy: -65.393 where: short stacking energy: -54.532 Base-Backbone interact. energy: -2.298 local terms energy: -112.933335 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: 18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -692.477354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.477354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.477354 (E_RNA) where: Base-Base interactions energy: -475.692 where: short stacking energy: -217.879 Base-Backbone interact. energy: -0.415 local terms energy: -216.370727 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -63.235 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -675.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.322344 (E_RNA) where: Base-Base interactions energy: -440.959 where: short stacking energy: -219.468 Base-Backbone interact. energy: -0.274 local terms energy: -234.089009 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -72.326 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -653.727984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.727984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.727984 (E_RNA) where: Base-Base interactions energy: -458.156 where: short stacking energy: -188.287 Base-Backbone interact. energy: 0.883 local terms energy: -196.455083 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -53.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -635.856108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.856108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.856108 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -200.876 Base-Backbone interact. energy: 0.263 local terms energy: -212.300932 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -64.219 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: 89 Temperature: 1.100000 Total energy: -507.871938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.871938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.871938 (E_RNA) where: Base-Base interactions energy: -328.451 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.930 local terms energy: -178.490887 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -41.952 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -581.063029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063029 (E_RNA) where: Base-Base interactions energy: -411.868 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.604 local terms energy: -168.591451 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -38.362 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: 89 Temperature: 1.200000 Total energy: -433.793233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.793233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.793233 (E_RNA) where: Base-Base interactions energy: -277.772 where: short stacking energy: -128.691 Base-Backbone interact. energy: 0.138 local terms energy: -156.159388 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -359.924168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.924168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.924168 (E_RNA) where: Base-Base interactions energy: -209.524 where: short stacking energy: -107.470 Base-Backbone interact. energy: -0.068 local terms energy: -150.332528 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -404.829948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.829948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.829948 (E_RNA) where: Base-Base interactions energy: -258.943 where: short stacking energy: -110.271 Base-Backbone interact. energy: -0.679 local terms energy: -145.207845 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -197.275476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.275476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.275476 (E_RNA) where: Base-Base interactions energy: -85.459 where: short stacking energy: -70.129 Base-Backbone interact. energy: -1.272 local terms energy: -110.544370 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -708.470944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.470944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.470944 (E_RNA) where: Base-Base interactions energy: -469.799 where: short stacking energy: -220.101 Base-Backbone interact. energy: -0.244 local terms energy: -238.428244 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -698.894968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.894968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.894968 (E_RNA) where: Base-Base interactions energy: -464.180 where: short stacking energy: -221.740 Base-Backbone interact. energy: -0.369 local terms energy: -234.345845 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -649.386491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.386491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.386491 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -191.786 Base-Backbone interact. energy: 0.887 local terms energy: -222.520933 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -642.602917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.602917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.602917 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -183.769 Base-Backbone interact. energy: -0.376 local terms energy: -204.294330 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -578.875503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875503 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -160.660 Base-Backbone interact. energy: -1.373 local terms energy: -177.460646 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -514.123041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.123041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.123041 (E_RNA) where: Base-Base interactions energy: -333.120 where: short stacking energy: -157.750 Base-Backbone interact. energy: 1.871 local terms energy: -182.873361 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -37.116 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -443.063347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.063347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.063347 (E_RNA) where: Base-Base interactions energy: -266.856 where: short stacking energy: -126.710 Base-Backbone interact. energy: -0.166 local terms energy: -176.041644 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -346.203311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.203311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.203311 (E_RNA) where: Base-Base interactions energy: -208.863 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.622 local terms energy: -136.718224 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -21.696 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: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -416.526287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.526287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.526287 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -122.808 Base-Backbone interact. energy: -1.449 local terms energy: -158.488778 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -30.782 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -181.175733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.175733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.175733 (E_RNA) where: Base-Base interactions energy: -65.515 where: short stacking energy: -58.633 Base-Backbone interact. energy: 1.382 local terms energy: -117.041870 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: 2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -702.796185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.796185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.796185 (E_RNA) where: Base-Base interactions energy: -475.536 where: short stacking energy: -232.942 Base-Backbone interact. energy: 0.074 local terms energy: -227.334199 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -682.577253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.577253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.577253 (E_RNA) where: Base-Base interactions energy: -456.586 where: short stacking energy: -216.834 Base-Backbone interact. energy: -0.044 local terms energy: -225.947596 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -69.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -660.405778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.405778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.405778 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -205.857 Base-Backbone interact. energy: -0.055 local terms energy: -222.736969 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -64.430 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: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -671.435859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.435859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.435859 (E_RNA) where: Base-Base interactions energy: -462.943 where: short stacking energy: -205.983 Base-Backbone interact. energy: 0.949 local terms energy: -209.441008 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -65.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -593.383914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383914 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -169.901 Base-Backbone interact. energy: -2.298 local terms energy: -171.922151 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -478.940569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.940569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.940569 (E_RNA) where: Base-Base interactions energy: -312.765 where: short stacking energy: -139.593 Base-Backbone interact. energy: -1.640 local terms energy: -164.535850 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -429.871552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.871552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.871552 (E_RNA) where: Base-Base interactions energy: -269.319 where: short stacking energy: -131.955 Base-Backbone interact. energy: -0.270 local terms energy: -160.282305 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -414.614298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.614298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.614298 (E_RNA) where: Base-Base interactions energy: -261.158 where: short stacking energy: -117.740 Base-Backbone interact. energy: 0.755 local terms energy: -154.211536 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -23.512 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -331.630562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.630562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.630562 (E_RNA) where: Base-Base interactions energy: -197.507 where: short stacking energy: -98.653 Base-Backbone interact. energy: 0.076 local terms energy: -134.198868 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -17.998 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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -188.141327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.141327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.141327 (E_RNA) where: Base-Base interactions energy: -87.972 where: short stacking energy: -63.003 Base-Backbone interact. energy: 0.893 local terms energy: -101.062306 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -697.750364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.750364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.750364 (E_RNA) where: Base-Base interactions energy: -473.719 where: short stacking energy: -226.544 Base-Backbone interact. energy: 0.211 local terms energy: -224.243103 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -686.578510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.578510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.578510 (E_RNA) where: Base-Base interactions energy: -452.988 where: short stacking energy: -215.619 Base-Backbone interact. energy: -0.850 local terms energy: -232.740402 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -667.462897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.462897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.462897 (E_RNA) where: Base-Base interactions energy: -460.109 where: short stacking energy: -188.637 Base-Backbone interact. energy: -0.949 local terms energy: -206.404708 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -636.239711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.239711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.239711 (E_RNA) where: Base-Base interactions energy: -413.680 where: short stacking energy: -201.557 Base-Backbone interact. energy: -0.363 local terms energy: -222.195904 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -68.777 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -578.252933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.252933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252933 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -154.949 Base-Backbone interact. energy: 4.252 local terms energy: -186.359500 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -499.176350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.176350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.176350 (E_RNA) where: Base-Base interactions energy: -322.051 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.154 local terms energy: -176.970782 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -472.245591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.245591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.245591 (E_RNA) where: Base-Base interactions energy: -307.490 where: short stacking energy: -135.415 Base-Backbone interact. energy: 0.165 local terms energy: -164.921060 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -402.909052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.909052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.909052 (E_RNA) where: Base-Base interactions energy: -250.471 where: short stacking energy: -121.137 Base-Backbone interact. energy: -1.548 local terms energy: -150.889133 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -365.643095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.643095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.643095 (E_RNA) where: Base-Base interactions energy: -229.838 where: short stacking energy: -119.389 Base-Backbone interact. energy: -1.124 local terms energy: -134.681853 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -179.682023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.682023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.682023 (E_RNA) where: Base-Base interactions energy: -60.435 where: short stacking energy: -49.560 Base-Backbone interact. energy: 2.273 local terms energy: -121.519943 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: 1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -709.496892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.496892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.496892 (E_RNA) where: Base-Base interactions energy: -484.209 where: short stacking energy: -226.785 Base-Backbone interact. energy: -0.333 local terms energy: -224.954725 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -703.689455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.689455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.689455 (E_RNA) where: Base-Base interactions energy: -485.187 where: short stacking energy: -194.142 Base-Backbone interact. energy: -0.580 local terms energy: -217.922048 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -673.119931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.119931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.119931 (E_RNA) where: Base-Base interactions energy: -442.837 where: short stacking energy: -212.652 Base-Backbone interact. energy: -0.506 local terms energy: -229.777375 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -627.303369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.303369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.303369 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -178.861 Base-Backbone interact. energy: 0.955 local terms energy: -211.658821 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -26.716 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -586.123652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123652 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -157.180 Base-Backbone interact. energy: 2.439 local terms energy: -205.742619 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -497.224790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.224790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.224790 (E_RNA) where: Base-Base interactions energy: -328.084 where: short stacking energy: -149.104 Base-Backbone interact. energy: -1.387 local terms energy: -167.753384 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -449.982096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.982096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.982096 (E_RNA) where: Base-Base interactions energy: -280.067 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.486 local terms energy: -169.429499 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -416.506073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.506073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.506073 (E_RNA) where: Base-Base interactions energy: -274.458 where: short stacking energy: -133.352 Base-Backbone interact. energy: -1.862 local terms energy: -140.186542 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -360.373517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.373517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.373517 (E_RNA) where: Base-Base interactions energy: -219.188 where: short stacking energy: -119.534 Base-Backbone interact. energy: -0.225 local terms energy: -140.960449 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -235.825320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.825320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.825320 (E_RNA) where: Base-Base interactions energy: -103.004 where: short stacking energy: -39.080 Base-Backbone interact. energy: -0.510 local terms energy: -132.311222 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -706.647097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.647097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.647097 (E_RNA) where: Base-Base interactions energy: -483.970 where: short stacking energy: -228.086 Base-Backbone interact. energy: -0.105 local terms energy: -222.572415 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -698.845601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.845601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.845601 (E_RNA) where: Base-Base interactions energy: -486.422 where: short stacking energy: -206.131 Base-Backbone interact. energy: -0.695 local terms energy: -211.728443 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -662.915636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.915636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.915636 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -215.058 Base-Backbone interact. energy: -0.594 local terms energy: -215.611577 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -25.153 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -631.938206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.938206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.938206 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -199.708 Base-Backbone interact. energy: 1.156 local terms energy: -200.650491 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -58.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -575.848521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848521 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -172.739 Base-Backbone interact. energy: -1.671 local terms energy: -171.874225 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -486.803537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.803537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.803537 (E_RNA) where: Base-Base interactions energy: -314.096 where: short stacking energy: -138.650 Base-Backbone interact. energy: -0.126 local terms energy: -172.581977 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -420.210766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.210766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.210766 (E_RNA) where: Base-Base interactions energy: -260.256 where: short stacking energy: -136.100 Base-Backbone interact. energy: 2.274 local terms energy: -162.229222 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -430.520262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.520262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.520262 (E_RNA) where: Base-Base interactions energy: -279.444 where: short stacking energy: -140.167 Base-Backbone interact. energy: 2.618 local terms energy: -153.693971 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -28.380 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -338.382547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.382547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.382547 (E_RNA) where: Base-Base interactions energy: -200.265 where: short stacking energy: -111.912 Base-Backbone interact. energy: 1.162 local terms energy: -139.279323 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -15.394 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -183.166831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.166831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.166831 (E_RNA) where: Base-Base interactions energy: -72.346 where: short stacking energy: -67.204 Base-Backbone interact. energy: -0.875 local terms energy: -109.945314 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -674.724013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.724013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.724013 (E_RNA) where: Base-Base interactions energy: -443.608 where: short stacking energy: -196.178 Base-Backbone interact. energy: -0.619 local terms energy: -230.497291 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -61.055 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -688.970079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.970079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.970079 (E_RNA) where: Base-Base interactions energy: -471.791 where: short stacking energy: -213.031 Base-Backbone interact. energy: -1.030 local terms energy: -216.149549 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -63.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -639.093347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.093347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.093347 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -196.664 Base-Backbone interact. energy: -0.674 local terms energy: -214.245097 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -631.559275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.559275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.559275 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -189.000 Base-Backbone interact. energy: 2.433 local terms energy: -217.320180 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -565.837376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837376 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.395 local terms energy: -179.912629 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -420.155157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.155157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.155157 (E_RNA) where: Base-Base interactions energy: -250.232 where: short stacking energy: -110.731 Base-Backbone interact. energy: 1.626 local terms energy: -171.549673 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -20.155 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -478.436425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.436425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.436425 (E_RNA) where: Base-Base interactions energy: -310.860 where: short stacking energy: -133.045 Base-Backbone interact. energy: -0.631 local terms energy: -166.945162 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -22.865 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: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -444.707497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.707497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.707497 (E_RNA) where: Base-Base interactions energy: -294.371 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.798 local terms energy: -149.539193 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -362.436715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.436715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.436715 (E_RNA) where: Base-Base interactions energy: -220.071 where: short stacking energy: -103.447 Base-Backbone interact. energy: 1.273 local terms energy: -143.637903 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -186.359237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.359237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.359237 (E_RNA) where: Base-Base interactions energy: -70.338 where: short stacking energy: -53.500 Base-Backbone interact. energy: 0.078 local terms energy: -116.099578 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: 4.948 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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -693.247467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.247467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.247467 (E_RNA) where: Base-Base interactions energy: -466.859 where: short stacking energy: -209.135 Base-Backbone interact. energy: 0.462 local terms energy: -226.850035 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -704.544312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.544312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.544312 (E_RNA) where: Base-Base interactions energy: -481.408 where: short stacking energy: -208.646 Base-Backbone interact. energy: -0.108 local terms energy: -223.027858 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -633.389657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.389657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.389657 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -178.649 Base-Backbone interact. energy: -1.139 local terms energy: -218.018703 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -29.795 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: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -634.362788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.362788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.362788 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -199.234 Base-Backbone interact. energy: -0.164 local terms energy: -208.510059 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -567.417913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.417913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.417913 (E_RNA) where: Base-Base interactions energy: -389.932 where: short stacking energy: -156.638 Base-Backbone interact. energy: -1.415 local terms energy: -176.071091 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -421.520370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.520370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.520370 (E_RNA) where: Base-Base interactions energy: -265.972 where: short stacking energy: -116.087 Base-Backbone interact. energy: -1.515 local terms energy: -154.033146 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -495.431099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.431099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.431099 (E_RNA) where: Base-Base interactions energy: -293.720 where: short stacking energy: -127.286 Base-Backbone interact. energy: 0.362 local terms energy: -202.072864 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -439.970624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.970624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.970624 (E_RNA) where: Base-Base interactions energy: -270.292 where: short stacking energy: -124.458 Base-Backbone interact. energy: -0.977 local terms energy: -168.702111 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -24.888 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -351.708256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.708256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.708256 (E_RNA) where: Base-Base interactions energy: -212.465 where: short stacking energy: -100.681 Base-Backbone interact. energy: -0.845 local terms energy: -138.399048 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -15.316 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -177.972517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.972517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.972517 (E_RNA) where: Base-Base interactions energy: -68.585 where: short stacking energy: -50.760 Base-Backbone interact. energy: -0.670 local terms energy: -108.717079 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -695.480407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.480407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.480407 (E_RNA) where: Base-Base interactions energy: -490.634 where: short stacking energy: -222.232 Base-Backbone interact. energy: -0.281 local terms energy: -204.565784 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -57.610 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -700.442709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.442709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.442709 (E_RNA) where: Base-Base interactions energy: -477.954 where: short stacking energy: -211.981 Base-Backbone interact. energy: -0.539 local terms energy: -221.949690 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -61.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -632.725577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.725577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.725577 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -180.088 Base-Backbone interact. energy: -0.317 local terms energy: -201.533732 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -54.473 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -650.399281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.399281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.399281 (E_RNA) where: Base-Base interactions energy: -446.619 where: short stacking energy: -202.896 Base-Backbone interact. energy: -0.075 local terms energy: -203.704778 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -566.334660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.334660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334660 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -152.142 Base-Backbone interact. energy: -1.522 local terms energy: -181.166888 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -511.889592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.889592 (E_RNA) where: Base-Base interactions energy: -333.633 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.231 local terms energy: -178.025573 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -44.303 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -406.487194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.487194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.487194 (E_RNA) where: Base-Base interactions energy: -253.862 where: short stacking energy: -123.828 Base-Backbone interact. energy: 0.061 local terms energy: -152.686806 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -436.749278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.749278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.749278 (E_RNA) where: Base-Base interactions energy: -288.540 where: short stacking energy: -132.177 Base-Backbone interact. energy: 1.526 local terms energy: -149.735035 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -362.632531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.632531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.632531 (E_RNA) where: Base-Base interactions energy: -222.775 where: short stacking energy: -99.221 Base-Backbone interact. energy: -1.296 local terms energy: -138.561934 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -180.603614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.603614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.603614 (E_RNA) where: Base-Base interactions energy: -59.465 where: short stacking energy: -50.145 Base-Backbone interact. energy: -0.584 local terms energy: -120.555525 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -677.047586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.047586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.047586 (E_RNA) where: Base-Base interactions energy: -459.675 where: short stacking energy: -214.909 Base-Backbone interact. energy: -0.142 local terms energy: -217.231385 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -66.500 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -695.055550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.055550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.055550 (E_RNA) where: Base-Base interactions energy: -476.440 where: short stacking energy: -218.579 Base-Backbone interact. energy: -1.030 local terms energy: -217.585822 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -62.766 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -650.711925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.711925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.711925 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -200.213 Base-Backbone interact. energy: -1.095 local terms energy: -215.345555 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -624.230422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.230422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.230422 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -189.886 Base-Backbone interact. energy: -1.755 local terms energy: -191.578183 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -51.637 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -591.036496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.036496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036496 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -170.376 Base-Backbone interact. energy: 0.123 local terms energy: -153.676709 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -511.674722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.674722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.674722 (E_RNA) where: Base-Base interactions energy: -328.168 where: short stacking energy: -154.135 Base-Backbone interact. energy: 0.039 local terms energy: -183.545745 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -405.915482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.915482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.915482 (E_RNA) where: Base-Base interactions energy: -256.600 where: short stacking energy: -123.197 Base-Backbone interact. energy: -1.108 local terms energy: -148.207631 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -398.197162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.197162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.197162 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -132.993 Base-Backbone interact. energy: 0.310 local terms energy: -148.139083 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -343.745199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.745199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.745199 (E_RNA) where: Base-Base interactions energy: -217.504 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.505 local terms energy: -125.736587 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -17.672 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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -185.811470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.811470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.811470 (E_RNA) where: Base-Base interactions energy: -67.687 where: short stacking energy: -51.104 Base-Backbone interact. energy: -0.392 local terms energy: -117.732027 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -690.398033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.398033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.398033 (E_RNA) where: Base-Base interactions energy: -469.866 where: short stacking energy: -209.404 Base-Backbone interact. energy: -1.082 local terms energy: -219.450140 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -57.012 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -671.209356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.209356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.209356 (E_RNA) where: Base-Base interactions energy: -445.977 where: short stacking energy: -204.766 Base-Backbone interact. energy: -1.029 local terms energy: -224.203249 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -679.988331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.988331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.988331 (E_RNA) where: Base-Base interactions energy: -455.859 where: short stacking energy: -195.916 Base-Backbone interact. energy: -0.344 local terms energy: -223.785239 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -609.893279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.893279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.893279 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -181.628 Base-Backbone interact. energy: -0.136 local terms energy: -208.583305 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -57.536 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -590.362465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.362465 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -152.409 Base-Backbone interact. energy: -1.996 local terms energy: -180.031721 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -32.563 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -520.956443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.956443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.956443 (E_RNA) where: Base-Base interactions energy: -342.910 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.473 local terms energy: -177.573374 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -431.702041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.702041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.702041 (E_RNA) where: Base-Base interactions energy: -265.990 where: short stacking energy: -124.198 Base-Backbone interact. energy: 0.188 local terms energy: -165.900000 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -371.018050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.018050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.018050 (E_RNA) where: Base-Base interactions energy: -225.365 where: short stacking energy: -116.133 Base-Backbone interact. energy: -1.489 local terms energy: -144.164253 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -369.212450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.212450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.212450 (E_RNA) where: Base-Base interactions energy: -222.919 where: short stacking energy: -117.856 Base-Backbone interact. energy: -0.048 local terms energy: -146.245901 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -182.513989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.513989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.513989 (E_RNA) where: Base-Base interactions energy: -66.309 where: short stacking energy: -63.577 Base-Backbone interact. energy: -0.141 local terms energy: -116.064586 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -1.328 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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -701.583189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.583189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.583189 (E_RNA) where: Base-Base interactions energy: -486.347 where: short stacking energy: -225.833 Base-Backbone interact. energy: 0.519 local terms energy: -215.755294 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -678.195236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.195236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.195236 (E_RNA) where: Base-Base interactions energy: -466.440 where: short stacking energy: -215.162 Base-Backbone interact. energy: -0.572 local terms energy: -211.183243 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -661.055809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.055809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.055809 (E_RNA) where: Base-Base interactions energy: -444.572 where: short stacking energy: -201.133 Base-Backbone interact. energy: -0.711 local terms energy: -215.773380 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -627.820388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.820388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.820388 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -193.789 Base-Backbone interact. energy: -0.296 local terms energy: -194.761953 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -59.966 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: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -596.008274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.008274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008274 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -166.399 Base-Backbone interact. energy: -1.174 local terms energy: -197.753653 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -39.269 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -494.005504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.005504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.005504 (E_RNA) where: Base-Base interactions energy: -327.828 where: short stacking energy: -142.837 Base-Backbone interact. energy: -1.929 local terms energy: -164.249141 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -394.736978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.736978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.736978 (E_RNA) where: Base-Base interactions energy: -235.645 where: short stacking energy: -116.041 Base-Backbone interact. energy: -1.062 local terms energy: -158.029437 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -18.080 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -369.975209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.975209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.975209 (E_RNA) where: Base-Base interactions energy: -222.927 where: short stacking energy: -116.440 Base-Backbone interact. energy: -1.149 local terms energy: -145.899505 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -361.712015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.712015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.712015 (E_RNA) where: Base-Base interactions energy: -217.074 where: short stacking energy: -108.936 Base-Backbone interact. energy: -1.340 local terms energy: -143.297553 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -182.812640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.812640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.812640 (E_RNA) where: Base-Base interactions energy: -51.232 where: short stacking energy: -50.978 Base-Backbone interact. energy: -0.581 local terms energy: -130.999383 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -720.544226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.544226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.544226 (E_RNA) where: Base-Base interactions energy: -492.789 where: short stacking energy: -222.208 Base-Backbone interact. energy: -0.083 local terms energy: -227.671828 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -686.385329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.385329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.385329 (E_RNA) where: Base-Base interactions energy: -485.338 where: short stacking energy: -202.781 Base-Backbone interact. energy: -0.188 local terms energy: -200.858756 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -665.157219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.157219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.157219 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -202.827 Base-Backbone interact. energy: -1.392 local terms energy: -221.976316 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -60.895 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -626.389624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.389624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.389624 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -195.060 Base-Backbone interact. energy: -0.329 local terms energy: -191.872128 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -605.826853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.826853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.826853 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -171.468 Base-Backbone interact. energy: -1.715 local terms energy: -197.271937 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -493.349372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.349372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.349372 (E_RNA) where: Base-Base interactions energy: -327.860 where: short stacking energy: -160.476 Base-Backbone interact. energy: -1.237 local terms energy: -164.252922 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -34.560 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -381.683764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.683764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.683764 (E_RNA) where: Base-Base interactions energy: -226.116 where: short stacking energy: -109.975 Base-Backbone interact. energy: -2.190 local terms energy: -153.377962 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -413.473776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.473776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.473776 (E_RNA) where: Base-Base interactions energy: -248.675 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.866 local terms energy: -163.932341 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -23.322 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -297.850848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.850848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.850848 (E_RNA) where: Base-Base interactions energy: -172.495 where: short stacking energy: -84.081 Base-Backbone interact. energy: 2.382 local terms energy: -127.738050 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -191.686032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.686032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.686032 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -62.197 Base-Backbone interact. energy: -0.345 local terms energy: -120.150725 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -704.872320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.872320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.872320 (E_RNA) where: Base-Base interactions energy: -481.387 where: short stacking energy: -221.441 Base-Backbone interact. energy: -0.113 local terms energy: -223.372306 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -673.113967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.113967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.113967 (E_RNA) where: Base-Base interactions energy: -463.409 where: short stacking energy: -184.008 Base-Backbone interact. energy: -1.506 local terms energy: -208.198975 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -679.086594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.086594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.086594 (E_RNA) where: Base-Base interactions energy: -448.900 where: short stacking energy: -213.440 Base-Backbone interact. energy: -0.007 local terms energy: -230.179829 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -71.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -616.958129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.958129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.958129 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.861 local terms energy: -212.499907 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -58.963 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -603.699547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.699547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.699547 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.653 local terms energy: -172.424177 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -506.102187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.102187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.102187 (E_RNA) where: Base-Base interactions energy: -328.346 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.034 local terms energy: -177.722081 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -42.358 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -406.802886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.802886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.802886 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -130.260 Base-Backbone interact. energy: 0.089 local terms energy: -170.723033 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -25.071 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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -382.330936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.330936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.330936 (E_RNA) where: Base-Base interactions energy: -232.291 where: short stacking energy: -117.517 Base-Backbone interact. energy: 0.792 local terms energy: -150.831833 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -17.689 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -330.950130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.950130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.950130 (E_RNA) where: Base-Base interactions energy: -189.894 where: short stacking energy: -94.435 Base-Backbone interact. energy: 0.827 local terms energy: -141.883153 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -180.042008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.042008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.042008 (E_RNA) where: Base-Base interactions energy: -75.962 where: short stacking energy: -50.298 Base-Backbone interact. energy: -0.953 local terms energy: -103.126308 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: 4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -710.743827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.743827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.743827 (E_RNA) where: Base-Base interactions energy: -480.526 where: short stacking energy: -213.452 Base-Backbone interact. energy: 0.900 local terms energy: -231.117781 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -696.699496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.699496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.699496 (E_RNA) where: Base-Base interactions energy: -481.479 where: short stacking energy: -212.329 Base-Backbone interact. energy: 2.799 local terms energy: -218.019648 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -59.828 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -698.278637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.278637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.278637 (E_RNA) where: Base-Base interactions energy: -470.600 where: short stacking energy: -207.834 Base-Backbone interact. energy: -0.826 local terms energy: -226.852699 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -613.942153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.942153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.942153 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -189.879 Base-Backbone interact. energy: -1.170 local terms energy: -192.093034 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -607.763899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.763899 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -177.605 Base-Backbone interact. energy: -1.603 local terms energy: -180.955975 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -496.220115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.220115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.220115 (E_RNA) where: Base-Base interactions energy: -314.320 where: short stacking energy: -135.556 Base-Backbone interact. energy: 0.234 local terms energy: -182.133929 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -36.020 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: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -416.969989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.969989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.969989 (E_RNA) where: Base-Base interactions energy: -245.983 where: short stacking energy: -129.176 Base-Backbone interact. energy: -1.226 local terms energy: -169.761340 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -384.588836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.588836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.588836 (E_RNA) where: Base-Base interactions energy: -226.462 where: short stacking energy: -105.327 Base-Backbone interact. energy: -0.605 local terms energy: -157.521220 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -334.336105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.336105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.336105 (E_RNA) where: Base-Base interactions energy: -186.791 where: short stacking energy: -98.287 Base-Backbone interact. energy: 0.163 local terms energy: -147.708340 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -193.167544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.167544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.167544 (E_RNA) where: Base-Base interactions energy: -75.020 where: short stacking energy: -66.904 Base-Backbone interact. energy: -0.700 local terms energy: -117.446749 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -699.192040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.192040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.192040 (E_RNA) where: Base-Base interactions energy: -474.678 where: short stacking energy: -223.401 Base-Backbone interact. energy: -1.476 local terms energy: -223.037579 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -65.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -687.378997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.378997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.378997 (E_RNA) where: Base-Base interactions energy: -486.221 where: short stacking energy: -202.181 Base-Backbone interact. energy: -1.001 local terms energy: -200.156350 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -29.157 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -675.165881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.165881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.165881 (E_RNA) where: Base-Base interactions energy: -454.954 where: short stacking energy: -206.139 Base-Backbone interact. energy: -0.548 local terms energy: -219.664621 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -70.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -639.411087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.411087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.411087 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -203.547 Base-Backbone interact. energy: -0.373 local terms energy: -214.477243 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -25.331 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: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -620.081228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.081228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.081228 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -174.229 Base-Backbone interact. energy: -0.633 local terms energy: -191.026243 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.391 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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -494.747370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.747370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.747370 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -153.972 Base-Backbone interact. energy: -1.128 local terms energy: -168.343894 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -36.450 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: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -371.155007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.155007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.155007 (E_RNA) where: Base-Base interactions energy: -221.861 where: short stacking energy: -114.134 Base-Backbone interact. energy: 0.053 local terms energy: -149.347536 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -367.776762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.776762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.776762 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.665 local terms energy: -144.581123 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -22.097 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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -344.375852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.375852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.375852 (E_RNA) where: Base-Base interactions energy: -181.154 where: short stacking energy: -94.138 Base-Backbone interact. energy: -0.742 local terms energy: -162.480248 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -176.462074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.462074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.462074 (E_RNA) where: Base-Base interactions energy: -60.916 where: short stacking energy: -55.245 Base-Backbone interact. energy: -0.357 local terms energy: -115.189754 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -5.170 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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -695.329199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.329199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.329199 (E_RNA) where: Base-Base interactions energy: -485.067 where: short stacking energy: -222.445 Base-Backbone interact. energy: -0.241 local terms energy: -210.021809 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -706.552825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.552825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.552825 (E_RNA) where: Base-Base interactions energy: -473.764 where: short stacking energy: -208.778 Base-Backbone interact. energy: -0.383 local terms energy: -232.406453 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -68.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -685.871639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.871639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.871639 (E_RNA) where: Base-Base interactions energy: -477.166 where: short stacking energy: -193.608 Base-Backbone interact. energy: -2.416 local terms energy: -206.289152 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -609.208297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.208297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.208297 (E_RNA) where: Base-Base interactions energy: -421.980 where: short stacking energy: -173.005 Base-Backbone interact. energy: 1.948 local terms energy: -189.175599 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -39.600 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -609.946692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.946692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.946692 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -185.699 Base-Backbone interact. energy: -0.582 local terms energy: -200.335488 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -503.262315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.262315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.262315 (E_RNA) where: Base-Base interactions energy: -334.499 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.291 local terms energy: -168.471392 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -42.771 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: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -404.245220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.245220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.245220 (E_RNA) where: Base-Base interactions energy: -242.854 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.064 local terms energy: -161.327176 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -350.676303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.676303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.676303 (E_RNA) where: Base-Base interactions energy: -214.407 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.208 local terms energy: -136.061399 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -357.990987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.990987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.990987 (E_RNA) where: Base-Base interactions energy: -212.612 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.531 local terms energy: -144.847559 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -198.249850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.249850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.249850 (E_RNA) where: Base-Base interactions energy: -76.766 where: short stacking energy: -59.478 Base-Backbone interact. energy: -1.887 local terms energy: -119.596273 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: 2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -717.230128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.230128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.230128 (E_RNA) where: Base-Base interactions energy: -486.346 where: short stacking energy: -221.692 Base-Backbone interact. energy: -0.122 local terms energy: -230.762167 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -70.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -678.818481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.818481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.818481 (E_RNA) where: Base-Base interactions energy: -462.434 where: short stacking energy: -204.337 Base-Backbone interact. energy: -0.996 local terms energy: -215.387861 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -675.122214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.122214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.122214 (E_RNA) where: Base-Base interactions energy: -466.974 where: short stacking energy: -195.671 Base-Backbone interact. energy: -2.962 local terms energy: -205.186315 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -626.074158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.074158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.074158 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -178.398 Base-Backbone interact. energy: 0.688 local terms energy: -189.335727 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -26.185 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -612.302607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.302607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.302607 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -181.136 Base-Backbone interact. energy: -0.496 local terms energy: -185.670677 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -16.537 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -503.563058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.563058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.563058 (E_RNA) where: Base-Base interactions energy: -317.178 where: short stacking energy: -145.319 Base-Backbone interact. energy: 2.983 local terms energy: -189.368280 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -414.160620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.160620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.160620 (E_RNA) where: Base-Base interactions energy: -238.318 where: short stacking energy: -140.930 Base-Backbone interact. energy: 0.252 local terms energy: -176.094853 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -369.386379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.386379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.386379 (E_RNA) where: Base-Base interactions energy: -219.045 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.506 local terms energy: -149.835377 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -359.094560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.094560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.094560 (E_RNA) where: Base-Base interactions energy: -201.956 where: short stacking energy: -100.471 Base-Backbone interact. energy: -0.154 local terms energy: -156.984433 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -179.762849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.762849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.762849 (E_RNA) where: Base-Base interactions energy: -66.201 where: short stacking energy: -60.958 Base-Backbone interact. energy: 0.032 local terms energy: -113.593306 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -715.692192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.692192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.692192 (E_RNA) where: Base-Base interactions energy: -475.734 where: short stacking energy: -220.729 Base-Backbone interact. energy: -0.684 local terms energy: -239.274423 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -70.410 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -691.216645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.216645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.216645 (E_RNA) where: Base-Base interactions energy: -468.685 where: short stacking energy: -213.925 Base-Backbone interact. energy: -1.556 local terms energy: -220.975386 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -65.206 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -676.548574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.548574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.548574 (E_RNA) where: Base-Base interactions energy: -466.279 where: short stacking energy: -211.201 Base-Backbone interact. energy: -0.292 local terms energy: -209.977599 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -618.015743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.015743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.015743 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -185.929 Base-Backbone interact. energy: -0.173 local terms energy: -198.645983 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -32.616 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: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -582.470608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470608 (E_RNA) where: Base-Base interactions energy: -385.435 where: short stacking energy: -177.354 Base-Backbone interact. energy: -0.081 local terms energy: -196.954308 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -507.295353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.295353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.295353 (E_RNA) where: Base-Base interactions energy: -318.869 where: short stacking energy: -149.033 Base-Backbone interact. energy: 0.879 local terms energy: -189.305189 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -47.790 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -405.693492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.693492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.693492 (E_RNA) where: Base-Base interactions energy: -257.705 where: short stacking energy: -133.244 Base-Backbone interact. energy: 1.279 local terms energy: -149.267917 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -382.536464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.536464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.536464 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -108.231 Base-Backbone interact. energy: -0.730 local terms energy: -155.932416 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -337.414216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.414216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.414216 (E_RNA) where: Base-Base interactions energy: -191.058 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.671 local terms energy: -145.684604 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -17.860 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: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -187.110770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.110770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.110770 (E_RNA) where: Base-Base interactions energy: -66.348 where: short stacking energy: -65.647 Base-Backbone interact. energy: -0.391 local terms energy: -120.371739 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -706.807049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.807049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.807049 (E_RNA) where: Base-Base interactions energy: -476.128 where: short stacking energy: -228.915 Base-Backbone interact. energy: -1.540 local terms energy: -229.138883 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -30.134 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -682.778139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.778139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.778139 (E_RNA) where: Base-Base interactions energy: -470.899 where: short stacking energy: -208.378 Base-Backbone interact. energy: -0.135 local terms energy: -211.744783 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -670.894493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.894493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.894493 (E_RNA) where: Base-Base interactions energy: -452.456 where: short stacking energy: -195.490 Base-Backbone interact. energy: -0.261 local terms energy: -218.177344 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -604.412909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.412909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.412909 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -175.092 Base-Backbone interact. energy: 0.735 local terms energy: -191.178028 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -42.179 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -596.383622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.383622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.383622 (E_RNA) where: Base-Base interactions energy: -398.991 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.086 local terms energy: -197.306603 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -497.482996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.482996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.482996 (E_RNA) where: Base-Base interactions energy: -312.047 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.770 local terms energy: -184.666264 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -38.858 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: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -445.478044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.478044 (E_RNA) where: Base-Base interactions energy: -288.312 where: short stacking energy: -128.515 Base-Backbone interact. energy: 2.337 local terms energy: -159.502870 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -375.161805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.161805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.161805 (E_RNA) where: Base-Base interactions energy: -225.049 where: short stacking energy: -98.957 Base-Backbone interact. energy: -0.638 local terms energy: -149.474494 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -18.889 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -336.410655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.410655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.410655 (E_RNA) where: Base-Base interactions energy: -187.597 where: short stacking energy: -104.339 Base-Backbone interact. energy: -0.032 local terms energy: -148.780921 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -19.361 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -175.385271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.385271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.385271 (E_RNA) where: Base-Base interactions energy: -55.470 where: short stacking energy: -51.242 Base-Backbone interact. energy: -0.888 local terms energy: -119.026514 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -1.844 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -697.938072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.938072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.938072 (E_RNA) where: Base-Base interactions energy: -459.076 where: short stacking energy: -214.892 Base-Backbone interact. energy: -1.296 local terms energy: -237.565617 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -71.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -671.143301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.143301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.143301 (E_RNA) where: Base-Base interactions energy: -445.448 where: short stacking energy: -205.403 Base-Backbone interact. energy: -0.551 local terms energy: -225.144905 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -677.766182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.766182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.766182 (E_RNA) where: Base-Base interactions energy: -457.285 where: short stacking energy: -221.066 Base-Backbone interact. energy: -0.652 local terms energy: -219.828711 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -66.837 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -617.144468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.144468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.144468 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -169.549 Base-Backbone interact. energy: -1.708 local terms energy: -188.277716 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -595.192377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.192377 (E_RNA) where: Base-Base interactions energy: -378.185 where: short stacking energy: -176.398 Base-Backbone interact. energy: -0.021 local terms energy: -216.986385 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -53.446 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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -472.258536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.258536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.258536 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -148.573 Base-Backbone interact. energy: -2.128 local terms energy: -155.279080 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -34.304 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: 109 Temperature: 1.200000 Total energy: -470.686308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.686308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.686308 (E_RNA) where: Base-Base interactions energy: -306.239 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.408 local terms energy: -164.039650 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -412.653624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.653624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.653624 (E_RNA) where: Base-Base interactions energy: -259.944 where: short stacking energy: -133.169 Base-Backbone interact. energy: -0.442 local terms energy: -152.267435 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -29.960 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: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -308.766464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.766464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.766464 (E_RNA) where: Base-Base interactions energy: -184.664 where: short stacking energy: -81.823 Base-Backbone interact. energy: -0.356 local terms energy: -123.747041 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -197.287505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.287505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.287505 (E_RNA) where: Base-Base interactions energy: -77.045 where: short stacking energy: -69.152 Base-Backbone interact. energy: 0.279 local terms energy: -120.520997 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -720.406753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.406753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.406753 (E_RNA) where: Base-Base interactions energy: -475.696 where: short stacking energy: -220.858 Base-Backbone interact. energy: -0.629 local terms energy: -244.081116 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -71.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -681.471969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.471969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.471969 (E_RNA) where: Base-Base interactions energy: -460.661 where: short stacking energy: -201.523 Base-Backbone interact. energy: -0.801 local terms energy: -220.010533 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -665.581420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.581420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.581420 (E_RNA) where: Base-Base interactions energy: -449.418 where: short stacking energy: -214.700 Base-Backbone interact. energy: -0.509 local terms energy: -215.654306 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -66.008 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: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -595.574878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.574878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574878 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.843 local terms energy: -179.456374 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -605.564340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.564340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.564340 (E_RNA) where: Base-Base interactions energy: -394.780 where: short stacking energy: -188.671 Base-Backbone interact. energy: -0.507 local terms energy: -210.276599 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -427.778337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.778337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.778337 (E_RNA) where: Base-Base interactions energy: -266.602 where: short stacking energy: -118.103 Base-Backbone interact. energy: -2.497 local terms energy: -158.679451 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -29.020 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -493.449514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.449514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.449514 (E_RNA) where: Base-Base interactions energy: -308.578 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.391 local terms energy: -184.480093 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -427.869575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.869575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.869575 (E_RNA) where: Base-Base interactions energy: -264.183 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.338 local terms energy: -163.349365 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -293.568273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.568273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.568273 (E_RNA) where: Base-Base interactions energy: -152.815 where: short stacking energy: -97.086 Base-Backbone interact. energy: -1.016 local terms energy: -139.737315 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -7.040 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -182.373422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.373422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.373422 (E_RNA) where: Base-Base interactions energy: -72.924 where: short stacking energy: -62.672 Base-Backbone interact. energy: 0.228 local terms energy: -109.677220 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -710.677508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.677508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.677508 (E_RNA) where: Base-Base interactions energy: -485.646 where: short stacking energy: -223.633 Base-Backbone interact. energy: -0.420 local terms energy: -224.611374 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -72.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -702.189256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.189256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.189256 (E_RNA) where: Base-Base interactions energy: -494.007 where: short stacking energy: -194.464 Base-Backbone interact. energy: 0.085 local terms energy: -208.267871 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -641.791332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.791332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.791332 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -187.538 Base-Backbone interact. energy: -0.044 local terms energy: -205.721735 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -56.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -631.474403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.474403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.474403 (E_RNA) where: Base-Base interactions energy: -423.766 where: short stacking energy: -198.498 Base-Backbone interact. energy: -0.236 local terms energy: -207.471817 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -60.919 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -596.303791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.303791 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -164.583 Base-Backbone interact. energy: 1.220 local terms energy: -175.918756 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -486.059944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.059944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.059944 (E_RNA) where: Base-Base interactions energy: -313.842 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.432 local terms energy: -171.786387 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -429.032009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.032009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.032009 (E_RNA) where: Base-Base interactions energy: -254.863 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.123 local terms energy: -174.046314 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -455.003477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.003477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.003477 (E_RNA) where: Base-Base interactions energy: -272.998 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.414 local terms energy: -181.592099 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -308.751551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.751551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.751551 (E_RNA) where: Base-Base interactions energy: -178.631 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.469 local terms energy: -129.650784 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -187.804063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.804063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.804063 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -60.093 Base-Backbone interact. energy: 0.189 local terms energy: -126.852218 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -728.992218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.992218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.992218 (E_RNA) where: Base-Base interactions energy: -509.898 where: short stacking energy: -208.383 Base-Backbone interact. energy: -1.008 local terms energy: -218.086996 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -62.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -693.462265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.462265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.462265 (E_RNA) where: Base-Base interactions energy: -468.644 where: short stacking energy: -220.324 Base-Backbone interact. energy: -0.811 local terms energy: -224.007004 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -71.633 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -641.756064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.756064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.756064 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -194.689 Base-Backbone interact. energy: -0.069 local terms energy: -211.565443 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -58.506 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: 112 Temperature: 1.050000 Total energy: -621.394741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.394741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.394741 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -194.419 Base-Backbone interact. energy: -0.117 local terms energy: -204.656443 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -599.470889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470889 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -160.668 Base-Backbone interact. energy: -1.408 local terms energy: -182.045559 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -456.448166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.448166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.448166 (E_RNA) where: Base-Base interactions energy: -284.306 where: short stacking energy: -128.155 Base-Backbone interact. energy: -0.428 local terms energy: -171.714447 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -482.031037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.031037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.031037 (E_RNA) where: Base-Base interactions energy: -309.771 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.351 local terms energy: -171.908769 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -421.512444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.512444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.512444 (E_RNA) where: Base-Base interactions energy: -271.107 where: short stacking energy: -130.221 Base-Backbone interact. energy: -0.606 local terms energy: -149.800324 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -26.702 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -310.897387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.897387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.897387 (E_RNA) where: Base-Base interactions energy: -179.127 where: short stacking energy: -89.839 Base-Backbone interact. energy: 1.804 local terms energy: -133.575023 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -181.588171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.588171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.588171 (E_RNA) where: Base-Base interactions energy: -78.242 where: short stacking energy: -64.772 Base-Backbone interact. energy: 1.029 local terms energy: -104.374941 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: 2.129 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -719.214512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.214512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.214512 (E_RNA) where: Base-Base interactions energy: -489.894 where: short stacking energy: -206.465 Base-Backbone interact. energy: -2.213 local terms energy: -227.108105 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -685.004227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.004227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.004227 (E_RNA) where: Base-Base interactions energy: -456.647 where: short stacking energy: -217.406 Base-Backbone interact. energy: -0.881 local terms energy: -227.475392 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -634.300009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.300009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.300009 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -186.941 Base-Backbone interact. energy: -0.308 local terms energy: -215.840906 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -22.014 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -604.866038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.866038 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -185.250 Base-Backbone interact. energy: 0.084 local terms energy: -193.125398 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -48.251 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -592.749083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.749083 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.974 local terms energy: -178.781446 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -537.638761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.638761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.638761 (E_RNA) where: Base-Base interactions energy: -346.128 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.532 local terms energy: -190.978947 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -471.956911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.956911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.956911 (E_RNA) where: Base-Base interactions energy: -286.859 where: short stacking energy: -142.016 Base-Backbone interact. energy: 0.040 local terms energy: -185.137245 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -377.241986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.241986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.241986 (E_RNA) where: Base-Base interactions energy: -222.940 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.899 local terms energy: -153.403503 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -349.987377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.987377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.987377 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -108.432 Base-Backbone interact. energy: -0.430 local terms energy: -146.454489 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -181.126426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.126426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.126426 (E_RNA) where: Base-Base interactions energy: -58.452 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.787 local terms energy: -121.886869 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: 7.184 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -734.300413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.300413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.300413 (E_RNA) where: Base-Base interactions energy: -514.863 where: short stacking energy: -210.272 Base-Backbone interact. energy: -0.079 local terms energy: -219.358585 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -684.992398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.992398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.992398 (E_RNA) where: Base-Base interactions energy: -467.335 where: short stacking energy: -208.577 Base-Backbone interact. energy: -0.063 local terms energy: -217.595160 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -27.172 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -668.716501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.716501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.716501 (E_RNA) where: Base-Base interactions energy: -451.861 where: short stacking energy: -207.324 Base-Backbone interact. energy: -0.085 local terms energy: -216.770513 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -613.482432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.482432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.482432 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -185.432 Base-Backbone interact. energy: -0.358 local terms energy: -210.151638 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -51.819 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -600.904457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.904457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.904457 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.655 local terms energy: -183.087028 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -52.148 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -482.642690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.642690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.642690 (E_RNA) where: Base-Base interactions energy: -307.079 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.961 local terms energy: -174.602455 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -35.859 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -459.204887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.204887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.204887 (E_RNA) where: Base-Base interactions energy: -294.214 where: short stacking energy: -127.258 Base-Backbone interact. energy: 1.492 local terms energy: -166.482600 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -362.562728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.562728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.562728 (E_RNA) where: Base-Base interactions energy: -216.004 where: short stacking energy: -111.740 Base-Backbone interact. energy: -0.756 local terms energy: -145.802733 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -346.268504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.268504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.268504 (E_RNA) where: Base-Base interactions energy: -217.157 where: short stacking energy: -121.512 Base-Backbone interact. energy: 1.048 local terms energy: -130.159815 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -209.412038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.412038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.412038 (E_RNA) where: Base-Base interactions energy: -95.170 where: short stacking energy: -66.868 Base-Backbone interact. energy: -1.098 local terms energy: -113.144460 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -20.040 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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -702.074484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.074484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.074484 (E_RNA) where: Base-Base interactions energy: -492.974 where: short stacking energy: -190.485 Base-Backbone interact. energy: -0.234 local terms energy: -208.866727 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -684.734365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.734365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.734365 (E_RNA) where: Base-Base interactions energy: -452.191 where: short stacking energy: -207.125 Base-Backbone interact. energy: -0.189 local terms energy: -232.354553 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -65.432 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -649.823199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.823199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.823199 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -201.694 Base-Backbone interact. energy: -0.086 local terms energy: -216.419257 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -612.072460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.072460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.072460 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -167.520 Base-Backbone interact. energy: 0.170 local terms energy: -190.308644 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -43.518 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: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -588.968032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.968032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968032 (E_RNA) where: Base-Base interactions energy: -391.381 where: short stacking energy: -193.765 Base-Backbone interact. energy: -0.105 local terms energy: -197.481760 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -51.206 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -501.162046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.162046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.162046 (E_RNA) where: Base-Base interactions energy: -322.953 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.647 local terms energy: -177.562484 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -482.118353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.118353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.118353 (E_RNA) where: Base-Base interactions energy: -321.731 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.207 local terms energy: -160.180359 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -387.233161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.233161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.233161 (E_RNA) where: Base-Base interactions energy: -241.677 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.449 local terms energy: -145.106834 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -291.949955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.949955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.949955 (E_RNA) where: Base-Base interactions energy: -158.612 where: short stacking energy: -90.913 Base-Backbone interact. energy: 0.380 local terms energy: -133.717687 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -206.333667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.333667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.333667 (E_RNA) where: Base-Base interactions energy: -98.097 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.938 local terms energy: -107.298673 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -14.197 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: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -698.361897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.361897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.361897 (E_RNA) where: Base-Base interactions energy: -471.814 where: short stacking energy: -219.176 Base-Backbone interact. energy: -0.511 local terms energy: -226.036814 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -67.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -705.107601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.107601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.107601 (E_RNA) where: Base-Base interactions energy: -483.190 where: short stacking energy: -209.397 Base-Backbone interact. energy: -1.125 local terms energy: -220.792695 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -636.140553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.140553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.140553 (E_RNA) where: Base-Base interactions energy: -440.547 where: short stacking energy: -176.374 Base-Backbone interact. energy: -0.961 local terms energy: -194.631896 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -632.136452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.136452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.136452 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -194.624 Base-Backbone interact. energy: -0.503 local terms energy: -217.359907 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -59.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -598.441134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.441134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441134 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -184.632 Base-Backbone interact. energy: -0.181 local terms energy: -203.737814 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -34.468 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: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -497.046994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.046994 (E_RNA) where: Base-Base interactions energy: -322.296 where: short stacking energy: -154.660 Base-Backbone interact. energy: -2.011 local terms energy: -172.739955 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -458.090898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.090898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.090898 (E_RNA) where: Base-Base interactions energy: -282.880 where: short stacking energy: -137.166 Base-Backbone interact. energy: 0.477 local terms energy: -175.687807 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -407.819969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.819969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.819969 (E_RNA) where: Base-Base interactions energy: -251.936 where: short stacking energy: -126.967 Base-Backbone interact. energy: -1.452 local terms energy: -154.431858 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -324.124248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.124248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.124248 (E_RNA) where: Base-Base interactions energy: -167.437 where: short stacking energy: -96.033 Base-Backbone interact. energy: -0.189 local terms energy: -156.497882 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -183.639536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.639536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.639536 (E_RNA) where: Base-Base interactions energy: -74.094 where: short stacking energy: -74.432 Base-Backbone interact. energy: -0.091 local terms energy: -109.454293 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -711.853498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.853498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.853498 (E_RNA) where: Base-Base interactions energy: -462.750 where: short stacking energy: -227.672 Base-Backbone interact. energy: -0.168 local terms energy: -248.936248 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -77.169 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -696.982929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.982929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.982929 (E_RNA) where: Base-Base interactions energy: -471.483 where: short stacking energy: -199.299 Base-Backbone interact. energy: 0.232 local terms energy: -225.731756 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -58.143 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -634.650214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.650214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.650214 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.094 local terms energy: -188.822572 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -36.787 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -628.467594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.467594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.467594 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -196.954 Base-Backbone interact. energy: -0.281 local terms energy: -199.979382 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -608.865518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.865518 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -182.619 Base-Backbone interact. energy: -0.297 local terms energy: -205.971921 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -52.422 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -515.914655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.914655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.914655 (E_RNA) where: Base-Base interactions energy: -338.089 where: short stacking energy: -164.178 Base-Backbone interact. energy: 1.720 local terms energy: -179.545299 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -474.496127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.496127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.496127 (E_RNA) where: Base-Base interactions energy: -299.708 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.283 local terms energy: -174.504774 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -381.741302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.741302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.741302 (E_RNA) where: Base-Base interactions energy: -229.104 where: short stacking energy: -118.456 Base-Backbone interact. energy: -1.617 local terms energy: -151.020102 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -330.139494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.139494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.139494 (E_RNA) where: Base-Base interactions energy: -183.954 where: short stacking energy: -90.186 Base-Backbone interact. energy: -1.814 local terms energy: -144.371865 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -20.180 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -178.643660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.643660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.643660 (E_RNA) where: Base-Base interactions energy: -55.698 where: short stacking energy: -55.128 Base-Backbone interact. energy: -1.451 local terms energy: -121.494181 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -710.698537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.698537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.698537 (E_RNA) where: Base-Base interactions energy: -489.824 where: short stacking energy: -216.287 Base-Backbone interact. energy: -1.360 local terms energy: -219.514933 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -59.740 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -695.618617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.618617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.618617 (E_RNA) where: Base-Base interactions energy: -458.260 where: short stacking energy: -215.197 Base-Backbone interact. energy: -0.609 local terms energy: -236.749572 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -37.402 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -635.990067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.990067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.990067 (E_RNA) where: Base-Base interactions energy: -457.694 where: short stacking energy: -174.285 Base-Backbone interact. energy: 1.055 local terms energy: -179.351082 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -621.799545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.799545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.799545 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -195.004 Base-Backbone interact. energy: -0.152 local terms energy: -195.842511 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -601.937537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.937537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.937537 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -179.121 Base-Backbone interact. energy: -0.341 local terms energy: -198.850879 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -518.739313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.739313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.739313 (E_RNA) where: Base-Base interactions energy: -338.216 where: short stacking energy: -160.578 Base-Backbone interact. energy: -2.565 local terms energy: -177.958057 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -453.371780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.371780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.371780 (E_RNA) where: Base-Base interactions energy: -277.596 where: short stacking energy: -129.883 Base-Backbone interact. energy: -0.348 local terms energy: -175.427503 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -448.271908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.271908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.271908 (E_RNA) where: Base-Base interactions energy: -285.310 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.250 local terms energy: -162.711385 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -20.408 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: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -190.522664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.522664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.522664 (E_RNA) where: Base-Base interactions energy: -69.856 where: short stacking energy: -52.980 Base-Backbone interact. energy: -0.760 local terms energy: -119.906812 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: 7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -277.578037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.578037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.578037 (E_RNA) where: Base-Base interactions energy: -148.048 where: short stacking energy: -63.040 Base-Backbone interact. energy: -1.498 local terms energy: -128.032095 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -14.242 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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -712.312518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.312518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.312518 (E_RNA) where: Base-Base interactions energy: -493.082 where: short stacking energy: -206.106 Base-Backbone interact. energy: -0.343 local terms energy: -218.887830 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -62.317 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -687.595760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.595760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.595760 (E_RNA) where: Base-Base interactions energy: -462.226 where: short stacking energy: -219.230 Base-Backbone interact. energy: 0.341 local terms energy: -225.710845 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -645.623072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.623072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.623072 (E_RNA) where: Base-Base interactions energy: -456.425 where: short stacking energy: -171.273 Base-Backbone interact. energy: -2.229 local terms energy: -186.968662 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -39.971 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: 119 Temperature: 1.050000 Total energy: -616.292349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.292349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.292349 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -167.213 Base-Backbone interact. energy: 0.296 local terms energy: -209.931392 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -46.612 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -629.133497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.133497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.133497 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -190.283 Base-Backbone interact. energy: -0.049 local terms energy: -209.491643 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -514.418128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.418128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.418128 (E_RNA) where: Base-Base interactions energy: -328.530 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.434 local terms energy: -185.453616 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -464.636341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.636341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.636341 (E_RNA) where: Base-Base interactions energy: -287.851 where: short stacking energy: -134.866 Base-Backbone interact. energy: -0.657 local terms energy: -176.127604 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -31.551 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: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -442.831068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.831068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.831068 (E_RNA) where: Base-Base interactions energy: -283.368 where: short stacking energy: -140.161 Base-Backbone interact. energy: 0.509 local terms energy: -159.972269 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -201.902151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.902151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.902151 (E_RNA) where: Base-Base interactions energy: -77.020 where: short stacking energy: -76.643 Base-Backbone interact. energy: 0.321 local terms energy: -125.202304 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -276.195557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.195557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.195557 (E_RNA) where: Base-Base interactions energy: -141.641 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.515 local terms energy: -134.039214 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -720.574277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.574277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.574277 (E_RNA) where: Base-Base interactions energy: -501.259 where: short stacking energy: -202.819 Base-Backbone interact. energy: -2.455 local terms energy: -216.860518 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -56.354 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -694.277781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.277781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.277781 (E_RNA) where: Base-Base interactions energy: -465.415 where: short stacking energy: -225.755 Base-Backbone interact. energy: -1.231 local terms energy: -227.631740 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -71.641 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: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -640.723459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.723459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.723459 (E_RNA) where: Base-Base interactions energy: -456.247 where: short stacking energy: -169.409 Base-Backbone interact. energy: 0.134 local terms energy: -184.610853 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -654.204321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.204321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.204321 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -197.416 Base-Backbone interact. energy: -0.320 local terms energy: -211.942603 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -64.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -619.031177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.031177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.031177 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -182.768 Base-Backbone interact. energy: -0.157 local terms energy: -195.467096 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -490.147265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.147265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.147265 (E_RNA) where: Base-Base interactions energy: -323.105 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.819 local terms energy: -166.223097 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -454.754393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.754393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.754393 (E_RNA) where: Base-Base interactions energy: -293.114 where: short stacking energy: -145.809 Base-Backbone interact. energy: -1.313 local terms energy: -160.327509 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -462.161625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.161625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.161625 (E_RNA) where: Base-Base interactions energy: -292.048 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.436 local terms energy: -169.677808 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -33.991 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -274.075493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.075493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.075493 (E_RNA) where: Base-Base interactions energy: -153.134 where: short stacking energy: -74.241 Base-Backbone interact. energy: 0.854 local terms energy: -121.795426 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -2.885 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: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -180.358947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.358947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.358947 (E_RNA) where: Base-Base interactions energy: -60.465 where: short stacking energy: -47.455 Base-Backbone interact. energy: 0.607 local terms energy: -120.500887 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: 7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -715.291303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.291303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.291303 (E_RNA) where: Base-Base interactions energy: -496.046 where: short stacking energy: -203.719 Base-Backbone interact. energy: -1.688 local terms energy: -217.557242 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -29.166 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: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -701.331578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.331578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.331578 (E_RNA) where: Base-Base interactions energy: -481.439 where: short stacking energy: -227.897 Base-Backbone interact. energy: -0.433 local terms energy: -219.459410 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -29.233 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: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -651.455470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.455470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.455470 (E_RNA) where: Base-Base interactions energy: -460.693 where: short stacking energy: -184.494 Base-Backbone interact. energy: 0.364 local terms energy: -191.126467 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -633.963092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.963092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.963092 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -182.842 Base-Backbone interact. energy: -0.274 local terms energy: -204.173587 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -599.560059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560059 (E_RNA) where: Base-Base interactions energy: -389.108 where: short stacking energy: -176.202 Base-Backbone interact. energy: -0.278 local terms energy: -210.173426 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -63.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -489.979079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.979079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.979079 (E_RNA) where: Base-Base interactions energy: -314.838 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.627 local terms energy: -174.514047 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -501.541840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.541840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.541840 (E_RNA) where: Base-Base interactions energy: -333.279 where: short stacking energy: -162.158 Base-Backbone interact. energy: -1.739 local terms energy: -166.524367 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -452.776813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.776813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776813 (E_RNA) where: Base-Base interactions energy: -301.251 where: short stacking energy: -129.429 Base-Backbone interact. energy: -0.532 local terms energy: -150.993754 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -279.238278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.238278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.238278 (E_RNA) where: Base-Base interactions energy: -150.630 where: short stacking energy: -67.779 Base-Backbone interact. energy: 1.980 local terms energy: -130.588400 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -190.093972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.093972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.093972 (E_RNA) where: Base-Base interactions energy: -53.105 where: short stacking energy: -50.036 Base-Backbone interact. energy: -0.889 local terms energy: -136.100354 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -10.878 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -709.333791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.333791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.333791 (E_RNA) where: Base-Base interactions energy: -497.937 where: short stacking energy: -209.581 Base-Backbone interact. energy: -0.800 local terms energy: -210.596873 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -56.413 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -689.250144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.250144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.250144 (E_RNA) where: Base-Base interactions energy: -475.011 where: short stacking energy: -217.460 Base-Backbone interact. energy: 1.774 local terms energy: -216.013476 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -64.561 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: 122 Temperature: 1.000000 Total energy: -657.460555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.460555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.460555 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -210.145 Base-Backbone interact. energy: -0.308 local terms energy: -224.457901 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -619.138828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.138828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.138828 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -180.235 Base-Backbone interact. energy: -1.148 local terms energy: -183.023400 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -42.658 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -596.359915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359915 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -191.021 Base-Backbone interact. energy: -1.021 local terms energy: -189.165683 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -31.039 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: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -486.422511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.422511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.422511 (E_RNA) where: Base-Base interactions energy: -311.574 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.638 local terms energy: -174.209934 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -442.399560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.399560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.399560 (E_RNA) where: Base-Base interactions energy: -295.233 where: short stacking energy: -122.458 Base-Backbone interact. energy: 0.230 local terms energy: -147.397434 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -460.887420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.887420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.887420 (E_RNA) where: Base-Base interactions energy: -296.562 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.757 local terms energy: -163.568277 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -39.288 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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -268.440152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.440152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.440152 (E_RNA) where: Base-Base interactions energy: -146.470 where: short stacking energy: -61.826 Base-Backbone interact. energy: 1.124 local terms energy: -123.093667 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -201.191851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.191851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.191851 (E_RNA) where: Base-Base interactions energy: -81.632 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.451 local terms energy: -119.109298 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -708.494297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.494297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.494297 (E_RNA) where: Base-Base interactions energy: -482.575 where: short stacking energy: -210.653 Base-Backbone interact. energy: -1.062 local terms energy: -224.857284 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -688.922423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.922423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.922423 (E_RNA) where: Base-Base interactions energy: -464.399 where: short stacking energy: -220.486 Base-Backbone interact. energy: 0.800 local terms energy: -225.323392 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -655.315685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.315685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.315685 (E_RNA) where: Base-Base interactions energy: -451.329 where: short stacking energy: -204.843 Base-Backbone interact. energy: 0.184 local terms energy: -204.171079 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -59.002 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -640.042571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.042571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.042571 (E_RNA) where: Base-Base interactions energy: -446.702 where: short stacking energy: -164.079 Base-Backbone interact. energy: -1.050 local terms energy: -192.290046 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -594.833246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.833246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833246 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -194.915 Base-Backbone interact. energy: -0.792 local terms energy: -195.636002 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -56.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -493.702600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.702600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.702600 (E_RNA) where: Base-Base interactions energy: -320.150 where: short stacking energy: -164.031 Base-Backbone interact. energy: -1.107 local terms energy: -172.445466 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -430.051772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.051772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.051772 (E_RNA) where: Base-Base interactions energy: -258.671 where: short stacking energy: -135.291 Base-Backbone interact. energy: 1.264 local terms energy: -172.644433 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -431.633709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.633709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.633709 (E_RNA) where: Base-Base interactions energy: -254.270 where: short stacking energy: -123.311 Base-Backbone interact. energy: -0.801 local terms energy: -176.563072 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -206.110138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.110138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.110138 (E_RNA) where: Base-Base interactions energy: -89.341 where: short stacking energy: -73.928 Base-Backbone interact. energy: 1.249 local terms energy: -118.017293 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -202.344700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.344700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.344700 (E_RNA) where: Base-Base interactions energy: -76.734 where: short stacking energy: -70.254 Base-Backbone interact. energy: 1.661 local terms energy: -127.271811 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -702.325626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.325626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.325626 (E_RNA) where: Base-Base interactions energy: -475.202 where: short stacking energy: -227.747 Base-Backbone interact. energy: -0.317 local terms energy: -226.806353 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -29.014 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -700.186731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.186731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.186731 (E_RNA) where: Base-Base interactions energy: -477.953 where: short stacking energy: -199.004 Base-Backbone interact. energy: -1.075 local terms energy: -221.158924 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -640.033513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.033513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.033513 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -200.650 Base-Backbone interact. energy: 0.787 local terms energy: -207.208664 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -618.895551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.895551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.895551 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -168.895 Base-Backbone interact. energy: -1.254 local terms energy: -170.627803 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -612.453171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.453171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.453171 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -176.861 Base-Backbone interact. energy: -0.217 local terms energy: -209.255555 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -56.376 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -483.794962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.794962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.794962 (E_RNA) where: Base-Base interactions energy: -321.909 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.289 local terms energy: -161.596790 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -442.847021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.847021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.847021 (E_RNA) where: Base-Base interactions energy: -267.666 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.175 local terms energy: -175.006783 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -35.672 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: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -363.919802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.919802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.919802 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.700 local terms energy: -138.308059 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -256.928205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.928205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.928205 (E_RNA) where: Base-Base interactions energy: -123.793 where: short stacking energy: -80.149 Base-Backbone interact. energy: 1.801 local terms energy: -134.936962 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -194.400743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.400743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.400743 (E_RNA) where: Base-Base interactions energy: -80.949 where: short stacking energy: -65.419 Base-Backbone interact. energy: -1.689 local terms energy: -111.761981 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -698.689067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.689067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.689067 (E_RNA) where: Base-Base interactions energy: -474.437 where: short stacking energy: -217.592 Base-Backbone interact. energy: -0.210 local terms energy: -224.041685 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -704.038465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.038465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.038465 (E_RNA) where: Base-Base interactions energy: -491.273 where: short stacking energy: -228.688 Base-Backbone interact. energy: -0.783 local terms energy: -211.982402 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -63.939 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: 125 Temperature: 1.000000 Total energy: -662.831955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.831955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.831955 (E_RNA) where: Base-Base interactions energy: -451.706 where: short stacking energy: -200.365 Base-Backbone interact. energy: -0.579 local terms energy: -210.546229 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -58.118 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -639.054612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.054612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.054612 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -194.162 Base-Backbone interact. energy: -0.352 local terms energy: -206.321895 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -62.445 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -610.903707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.903707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.903707 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -175.734 Base-Backbone interact. energy: 1.678 local terms energy: -180.636646 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -36.592 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -505.243771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.243771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.243771 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -155.193 Base-Backbone interact. energy: 0.311 local terms energy: -186.662348 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -41.891 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -456.088508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.088508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.088508 (E_RNA) where: Base-Base interactions energy: -283.194 where: short stacking energy: -141.554 Base-Backbone interact. energy: -0.651 local terms energy: -172.243523 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -353.602272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.602272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.602272 (E_RNA) where: Base-Base interactions energy: -206.492 where: short stacking energy: -100.255 Base-Backbone interact. energy: 1.900 local terms energy: -149.009703 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -212.189941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.189941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.189941 (E_RNA) where: Base-Base interactions energy: -91.871 where: short stacking energy: -63.474 Base-Backbone interact. energy: 1.856 local terms energy: -122.174418 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -1.924 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: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -199.378186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.378186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.378186 (E_RNA) where: Base-Base interactions energy: -76.429 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.777 local terms energy: -122.173009 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -1.522 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -697.530777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.530777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.530777 (E_RNA) where: Base-Base interactions energy: -480.571 where: short stacking energy: -210.329 Base-Backbone interact. energy: -0.726 local terms energy: -216.233311 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -695.759464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.759464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.759464 (E_RNA) where: Base-Base interactions energy: -460.114 where: short stacking energy: -221.177 Base-Backbone interact. energy: -0.815 local terms energy: -234.830432 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -74.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -657.319493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.319493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.319493 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -191.106 Base-Backbone interact. energy: -0.436 local terms energy: -221.699036 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -59.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -626.726156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.726156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.726156 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -190.484 Base-Backbone interact. energy: 0.261 local terms energy: -211.263884 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -594.916415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.916415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916415 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -151.747 Base-Backbone interact. energy: 0.431 local terms energy: -187.402059 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -504.819910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.819910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.819910 (E_RNA) where: Base-Base interactions energy: -328.742 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.741 local terms energy: -175.337199 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -38.918 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -448.175226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.175226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.175226 (E_RNA) where: Base-Base interactions energy: -285.152 where: short stacking energy: -142.450 Base-Backbone interact. energy: -0.333 local terms energy: -162.690642 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -375.473989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.473989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.473989 (E_RNA) where: Base-Base interactions energy: -212.181 where: short stacking energy: -107.742 Base-Backbone interact. energy: -1.617 local terms energy: -161.675338 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -219.647989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.647989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.647989 (E_RNA) where: Base-Base interactions energy: -98.338 where: short stacking energy: -68.230 Base-Backbone interact. energy: 1.254 local terms energy: -122.563158 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -188.077151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.077151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.077151 (E_RNA) where: Base-Base interactions energy: -66.766 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.735 local terms energy: -120.576771 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: 1.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -715.102752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.102752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.102752 (E_RNA) where: Base-Base interactions energy: -489.308 where: short stacking energy: -210.705 Base-Backbone interact. energy: -0.948 local terms energy: -224.847238 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -35.635 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -659.732392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.732392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.732392 (E_RNA) where: Base-Base interactions energy: -444.203 where: short stacking energy: -211.475 Base-Backbone interact. energy: -0.485 local terms energy: -215.044820 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -63.977 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -680.401759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.401759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.401759 (E_RNA) where: Base-Base interactions energy: -449.169 where: short stacking energy: -213.096 Base-Backbone interact. energy: -0.786 local terms energy: -230.446771 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -70.445 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -634.196594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.196594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.196594 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -191.999 Base-Backbone interact. energy: -0.348 local terms energy: -215.547985 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -59.477 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -602.957190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957190 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -157.872 Base-Backbone interact. energy: 1.604 local terms energy: -181.903132 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -526.496306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.496306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.496306 (E_RNA) where: Base-Base interactions energy: -351.832 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.607 local terms energy: -174.057777 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -461.385683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.385683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.385683 (E_RNA) where: Base-Base interactions energy: -288.838 where: short stacking energy: -155.682 Base-Backbone interact. energy: -1.182 local terms energy: -171.366370 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -358.087669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.087669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.087669 (E_RNA) where: Base-Base interactions energy: -228.011 where: short stacking energy: -104.131 Base-Backbone interact. energy: -0.878 local terms energy: -129.198837 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -209.731780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.731780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.731780 (E_RNA) where: Base-Base interactions energy: -81.643 where: short stacking energy: -72.320 Base-Backbone interact. energy: 0.760 local terms energy: -128.848666 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -239.994499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.994499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.994499 (E_RNA) where: Base-Base interactions energy: -124.115 where: short stacking energy: -72.447 Base-Backbone interact. energy: -0.502 local terms energy: -115.377171 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: 4.609 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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -709.007287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.007287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.007287 (E_RNA) where: Base-Base interactions energy: -485.961 where: short stacking energy: -221.812 Base-Backbone interact. energy: -0.254 local terms energy: -222.791843 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -62.167 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: 128 Temperature: 0.950000 Total energy: -665.225517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.225517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.225517 (E_RNA) where: Base-Base interactions energy: -451.039 where: short stacking energy: -214.623 Base-Backbone interact. energy: -0.042 local terms energy: -214.144048 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -62.189 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: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -685.239813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.239813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.239813 (E_RNA) where: Base-Base interactions energy: -458.639 where: short stacking energy: -208.292 Base-Backbone interact. energy: -1.946 local terms energy: -224.655568 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -629.625127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.625127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.625127 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -197.505 Base-Backbone interact. energy: 1.616 local terms energy: -222.072087 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -610.314108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.314108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314108 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -166.285 Base-Backbone interact. energy: -2.373 local terms energy: -173.431915 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -525.299795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.299795 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -146.814 Base-Backbone interact. energy: -1.511 local terms energy: -181.052368 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -40.419 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: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -440.434917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.434917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.434917 (E_RNA) where: Base-Base interactions energy: -289.047 where: short stacking energy: -136.459 Base-Backbone interact. energy: -0.659 local terms energy: -150.729111 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -359.059413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.059413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.059413 (E_RNA) where: Base-Base interactions energy: -209.142 where: short stacking energy: -111.865 Base-Backbone interact. energy: 1.057 local terms energy: -150.974208 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -11.860 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -243.344348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.344348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.344348 (E_RNA) where: Base-Base interactions energy: -116.648 where: short stacking energy: -78.078 Base-Backbone interact. energy: -0.748 local terms energy: -125.947968 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -211.168028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.168028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.168028 (E_RNA) where: Base-Base interactions energy: -90.816 where: short stacking energy: -55.953 Base-Backbone interact. energy: 0.666 local terms energy: -121.017928 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -706.945700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.945700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.945700 (E_RNA) where: Base-Base interactions energy: -474.493 where: short stacking energy: -210.581 Base-Backbone interact. energy: -0.915 local terms energy: -231.537948 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -63.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -690.817279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.817279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.817279 (E_RNA) where: Base-Base interactions energy: -469.377 where: short stacking energy: -214.396 Base-Backbone interact. energy: -0.248 local terms energy: -221.192358 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -69.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -670.521213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.521213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.521213 (E_RNA) where: Base-Base interactions energy: -465.278 where: short stacking energy: -220.522 Base-Backbone interact. energy: 0.684 local terms energy: -205.927634 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -610.226777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.226777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.226777 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.848 local terms energy: -187.054108 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -607.696149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.696149 (E_RNA) where: Base-Base interactions energy: -402.386 where: short stacking energy: -180.064 Base-Backbone interact. energy: -1.329 local terms energy: -203.980954 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -528.064284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.064284 (E_RNA) where: Base-Base interactions energy: -364.291 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.701 local terms energy: -163.072040 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -458.849901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.849901 (E_RNA) where: Base-Base interactions energy: -286.467 where: short stacking energy: -153.250 Base-Backbone interact. energy: 1.456 local terms energy: -173.838417 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -415.048216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.048216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.048216 (E_RNA) where: Base-Base interactions energy: -256.528 where: short stacking energy: -122.193 Base-Backbone interact. energy: 4.217 local terms energy: -162.737868 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -303.643856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.643856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.643856 (E_RNA) where: Base-Base interactions energy: -187.187 where: short stacking energy: -68.276 Base-Backbone interact. energy: -1.662 local terms energy: -114.795015 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -193.268293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.268293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.268293 (E_RNA) where: Base-Base interactions energy: -73.860 where: short stacking energy: -62.432 Base-Backbone interact. energy: -1.289 local terms energy: -118.119965 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -8.261 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -709.616504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.616504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.616504 (E_RNA) where: Base-Base interactions energy: -493.954 where: short stacking energy: -220.142 Base-Backbone interact. energy: -0.286 local terms energy: -215.375946 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -62.725 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -700.285903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.285903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.285903 (E_RNA) where: Base-Base interactions energy: -464.722 where: short stacking energy: -200.264 Base-Backbone interact. energy: -0.617 local terms energy: -234.946704 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -73.436 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -684.629592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.629592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.629592 (E_RNA) where: Base-Base interactions energy: -471.445 where: short stacking energy: -213.414 Base-Backbone interact. energy: -0.572 local terms energy: -212.612127 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -60.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -607.386110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.386110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386110 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -170.080 Base-Backbone interact. energy: -1.532 local terms energy: -173.511702 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -610.888146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.888146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.888146 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -177.193 Base-Backbone interact. energy: 0.303 local terms energy: -210.123000 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -519.878502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.878502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.878502 (E_RNA) where: Base-Base interactions energy: -342.987 where: short stacking energy: -149.920 Base-Backbone interact. energy: 0.164 local terms energy: -177.055373 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -444.360915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.360915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.360915 (E_RNA) where: Base-Base interactions energy: -286.676 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.708 local terms energy: -156.977308 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -34.772 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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -358.967585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.967585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.967585 (E_RNA) where: Base-Base interactions energy: -226.699 where: short stacking energy: -105.119 Base-Backbone interact. energy: -0.609 local terms energy: -131.659444 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -301.099304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.099304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.099304 (E_RNA) where: Base-Base interactions energy: -165.241 where: short stacking energy: -80.174 Base-Backbone interact. energy: 0.062 local terms energy: -135.919893 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -2.130 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -228.315570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.315570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.315570 (E_RNA) where: Base-Base interactions energy: -111.182 where: short stacking energy: -55.558 Base-Backbone interact. energy: -1.013 local terms energy: -116.120508 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -717.394952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.394952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.394952 (E_RNA) where: Base-Base interactions energy: -500.664 where: short stacking energy: -210.039 Base-Backbone interact. energy: -1.543 local terms energy: -215.188211 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -63.183 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -687.938888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.938888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.938888 (E_RNA) where: Base-Base interactions energy: -458.907 where: short stacking energy: -217.852 Base-Backbone interact. energy: -0.109 local terms energy: -228.923396 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -678.978795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.978795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.978795 (E_RNA) where: Base-Base interactions energy: -462.144 where: short stacking energy: -212.601 Base-Backbone interact. energy: -0.631 local terms energy: -216.204252 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -611.994855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.994855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.994855 (E_RNA) where: Base-Base interactions energy: -399.514 where: short stacking energy: -181.421 Base-Backbone interact. energy: 0.174 local terms energy: -212.654082 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -56.479 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -594.911937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.911937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911937 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -168.796 Base-Backbone interact. energy: 2.285 local terms energy: -167.482324 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -494.668128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.668128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.668128 (E_RNA) where: Base-Base interactions energy: -314.036 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.644 local terms energy: -179.988505 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -463.485537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.485537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.485537 (E_RNA) where: Base-Base interactions energy: -284.115 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.795 local terms energy: -178.575747 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -384.964284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.964284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.964284 (E_RNA) where: Base-Base interactions energy: -217.331 where: short stacking energy: -117.740 Base-Backbone interact. energy: -1.092 local terms energy: -166.540884 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -321.204802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.204802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.204802 (E_RNA) where: Base-Base interactions energy: -179.142 where: short stacking energy: -85.269 Base-Backbone interact. energy: -1.353 local terms energy: -140.710463 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -22.093 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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -189.301015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.301015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.301015 (E_RNA) where: Base-Base interactions energy: -66.264 where: short stacking energy: -54.387 Base-Backbone interact. energy: 0.231 local terms energy: -123.267813 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: 5.563 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -702.511934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.511934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.511934 (E_RNA) where: Base-Base interactions energy: -472.488 where: short stacking energy: -208.320 Base-Backbone interact. energy: -0.105 local terms energy: -229.919386 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -65.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -690.212573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.212573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.212573 (E_RNA) where: Base-Base interactions energy: -462.934 where: short stacking energy: -222.347 Base-Backbone interact. energy: 0.270 local terms energy: -227.548006 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -33.360 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: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -649.980087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.980087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.980087 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -188.377 Base-Backbone interact. energy: -0.245 local terms energy: -223.306318 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -623.927491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.927491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.927491 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -184.967 Base-Backbone interact. energy: -0.300 local terms energy: -204.478186 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -583.548947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548947 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -160.256 Base-Backbone interact. energy: -1.620 local terms energy: -186.220210 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -498.256901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.256901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.256901 (E_RNA) where: Base-Base interactions energy: -323.389 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.446 local terms energy: -174.421684 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -473.807158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.807158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.807158 (E_RNA) where: Base-Base interactions energy: -303.557 where: short stacking energy: -154.083 Base-Backbone interact. energy: -1.586 local terms energy: -168.664188 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -23.875 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -401.351470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.351470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.351470 (E_RNA) where: Base-Base interactions energy: -252.230 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.517 local terms energy: -148.603965 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -355.283987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.283987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.283987 (E_RNA) where: Base-Base interactions energy: -214.619 where: short stacking energy: -86.294 Base-Backbone interact. energy: -0.655 local terms energy: -140.009115 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -178.719850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.719850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.719850 (E_RNA) where: Base-Base interactions energy: -59.697 where: short stacking energy: -38.993 Base-Backbone interact. energy: -2.105 local terms energy: -116.918014 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: 11.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -716.741499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.741499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.741499 (E_RNA) where: Base-Base interactions energy: -496.362 where: short stacking energy: -215.729 Base-Backbone interact. energy: -0.341 local terms energy: -220.038808 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -64.717 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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -693.893741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.893741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.893741 (E_RNA) where: Base-Base interactions energy: -462.191 where: short stacking energy: -220.490 Base-Backbone interact. energy: 1.463 local terms energy: -233.165896 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -66.839 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: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -623.805399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.805399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.805399 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -187.360 Base-Backbone interact. energy: -1.225 local terms energy: -216.682559 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -31.665 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -633.983883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.983883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.983883 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -177.971 Base-Backbone interact. energy: 0.010 local terms energy: -212.598968 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -590.719724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.719724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719724 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -157.663 Base-Backbone interact. energy: -1.282 local terms energy: -182.518878 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -36.787 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: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -503.258366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.258366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.258366 (E_RNA) where: Base-Base interactions energy: -326.180 where: short stacking energy: -141.886 Base-Backbone interact. energy: -1.423 local terms energy: -175.655491 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -430.755238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.755238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.755238 (E_RNA) where: Base-Base interactions energy: -271.868 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.293 local terms energy: -158.595172 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -385.810148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.810148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.810148 (E_RNA) where: Base-Base interactions energy: -238.758 where: short stacking energy: -106.409 Base-Backbone interact. energy: -0.641 local terms energy: -146.411545 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -304.720533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.720533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.720533 (E_RNA) where: Base-Base interactions energy: -167.969 where: short stacking energy: -71.589 Base-Backbone interact. energy: -3.177 local terms energy: -133.574364 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -194.711777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.711777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.711777 (E_RNA) where: Base-Base interactions energy: -97.023 where: short stacking energy: -55.867 Base-Backbone interact. energy: 2.377 local terms energy: -100.065911 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: 2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -714.764205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.764205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.764205 (E_RNA) where: Base-Base interactions energy: -481.282 where: short stacking energy: -223.294 Base-Backbone interact. energy: -1.154 local terms energy: -232.327948 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -694.123515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.123515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.123515 (E_RNA) where: Base-Base interactions energy: -481.606 where: short stacking energy: -221.467 Base-Backbone interact. energy: -0.704 local terms energy: -211.813254 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -61.972 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -639.705476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.705476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.705476 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -198.924 Base-Backbone interact. energy: -0.919 local terms energy: -204.051185 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -602.577384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.577384 (E_RNA) where: Base-Base interactions energy: -412.486 where: short stacking energy: -190.078 Base-Backbone interact. energy: -0.346 local terms energy: -189.745274 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -596.789079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789079 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.784 local terms energy: -185.390877 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -511.317207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.317207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.317207 (E_RNA) where: Base-Base interactions energy: -323.236 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.396 local terms energy: -187.685181 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -435.563566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.563566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.563566 (E_RNA) where: Base-Base interactions energy: -268.063 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.467 local terms energy: -167.033580 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -24.973 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -379.020541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.020541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.020541 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.062 local terms energy: -149.270083 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -252.838684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.838684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.838684 (E_RNA) where: Base-Base interactions energy: -126.241 where: short stacking energy: -70.562 Base-Backbone interact. energy: -0.009 local terms energy: -126.588112 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -181.011169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.011169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.011169 (E_RNA) where: Base-Base interactions energy: -61.551 where: short stacking energy: -46.082 Base-Backbone interact. energy: 5.034 local terms energy: -124.494160 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: 4.038 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: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -698.987754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.987754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.987754 (E_RNA) where: Base-Base interactions energy: -458.260 where: short stacking energy: -215.784 Base-Backbone interact. energy: -1.299 local terms energy: -239.428246 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -70.146 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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -700.540704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.540704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.540704 (E_RNA) where: Base-Base interactions energy: -475.118 where: short stacking energy: -223.508 Base-Backbone interact. energy: -1.022 local terms energy: -224.400491 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -641.856171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.856171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.856171 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -194.147 Base-Backbone interact. energy: -0.171 local terms energy: -218.012271 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -624.313045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.313045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.313045 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.718 local terms energy: -195.755605 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -608.392645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.392645 (E_RNA) where: Base-Base interactions energy: -401.149 where: short stacking energy: -181.333 Base-Backbone interact. energy: 0.105 local terms energy: -207.348450 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -56.086 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: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -508.758239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.758239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.758239 (E_RNA) where: Base-Base interactions energy: -331.220 where: short stacking energy: -148.771 Base-Backbone interact. energy: 0.469 local terms energy: -178.007144 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -431.604608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.604608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.604608 (E_RNA) where: Base-Base interactions energy: -277.454 where: short stacking energy: -138.614 Base-Backbone interact. energy: -0.948 local terms energy: -153.202249 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -371.793163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.793163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.793163 (E_RNA) where: Base-Base interactions energy: -224.384 where: short stacking energy: -96.908 Base-Backbone interact. energy: 0.016 local terms energy: -147.426016 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -203.585326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.585326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.585326 (E_RNA) where: Base-Base interactions energy: -84.560 where: short stacking energy: -64.889 Base-Backbone interact. energy: -0.954 local terms energy: -118.070832 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -4.257 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -189.005291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.005291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.005291 (E_RNA) where: Base-Base interactions energy: -73.042 where: short stacking energy: -55.830 Base-Backbone interact. energy: 3.694 local terms energy: -119.657603 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -7.256 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: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -696.819946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.819946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.819946 (E_RNA) where: Base-Base interactions energy: -463.976 where: short stacking energy: -219.766 Base-Backbone interact. energy: -1.263 local terms energy: -231.581490 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -66.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -689.223907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.223907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.223907 (E_RNA) where: Base-Base interactions energy: -476.388 where: short stacking energy: -188.482 Base-Backbone interact. energy: -1.618 local terms energy: -211.217852 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -635.821771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.821771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.821771 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -173.270 Base-Backbone interact. energy: -1.281 local terms energy: -204.255835 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -635.904264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.904264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.904264 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -193.127 Base-Backbone interact. energy: 1.349 local terms energy: -202.342505 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -619.012676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.012676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.012676 (E_RNA) where: Base-Base interactions energy: -409.680 where: short stacking energy: -189.308 Base-Backbone interact. energy: -0.807 local terms energy: -208.525343 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -485.340514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.340514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.340514 (E_RNA) where: Base-Base interactions energy: -328.043 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.787 local terms energy: -156.510564 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -18.909 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: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -451.402977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.402977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.402977 (E_RNA) where: Base-Base interactions energy: -285.140 where: short stacking energy: -149.019 Base-Backbone interact. energy: 1.591 local terms energy: -167.854285 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -34.106 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -370.928994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.928994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.928994 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -120.208 Base-Backbone interact. energy: 0.878 local terms energy: -149.634839 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -199.633439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.633439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.633439 (E_RNA) where: Base-Base interactions energy: -81.903 where: short stacking energy: -61.077 Base-Backbone interact. energy: -0.531 local terms energy: -117.199331 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -203.005759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.005759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.005759 (E_RNA) where: Base-Base interactions energy: -97.709 where: short stacking energy: -55.983 Base-Backbone interact. energy: -0.299 local terms energy: -104.997275 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: 5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -702.810960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.810960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.810960 (E_RNA) where: Base-Base interactions energy: -456.625 where: short stacking energy: -218.612 Base-Backbone interact. energy: -0.562 local terms energy: -245.623386 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -71.468 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -691.683411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.683411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.683411 (E_RNA) where: Base-Base interactions energy: -472.607 where: short stacking energy: -198.867 Base-Backbone interact. energy: -0.827 local terms energy: -218.249002 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -63.573 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -620.269420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.269420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.269420 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -189.987 Base-Backbone interact. energy: 1.956 local terms energy: -189.072979 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.328 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -629.191999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.191999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.191999 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -192.608 Base-Backbone interact. energy: -0.061 local terms energy: -220.101016 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -35.346 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: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -597.856576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.856576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856576 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -182.545 Base-Backbone interact. energy: -0.620 local terms energy: -196.556597 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -541.982992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.982992 (E_RNA) where: Base-Base interactions energy: -360.921 where: short stacking energy: -183.372 Base-Backbone interact. energy: -0.675 local terms energy: -180.386474 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -56.446 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -442.743178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.743178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.743178 (E_RNA) where: Base-Base interactions energy: -285.933 where: short stacking energy: -140.014 Base-Backbone interact. energy: -1.268 local terms energy: -155.542453 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -368.465050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.465050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.465050 (E_RNA) where: Base-Base interactions energy: -214.348 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.324 local terms energy: -153.793266 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -209.805987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.805987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.805987 (E_RNA) where: Base-Base interactions energy: -92.798 where: short stacking energy: -57.898 Base-Backbone interact. energy: -0.329 local terms energy: -116.678653 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -200.860203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.860203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.860203 (E_RNA) where: Base-Base interactions energy: -74.941 where: short stacking energy: -71.199 Base-Backbone interact. energy: 1.595 local terms energy: -127.514288 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -694.775806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.775806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.775806 (E_RNA) where: Base-Base interactions energy: -459.883 where: short stacking energy: -215.568 Base-Backbone interact. energy: -0.649 local terms energy: -234.243767 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -686.816295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.816295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.816295 (E_RNA) where: Base-Base interactions energy: -469.551 where: short stacking energy: -208.412 Base-Backbone interact. energy: -0.494 local terms energy: -216.771296 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -633.536370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.536370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.536370 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -190.189 Base-Backbone interact. energy: -0.192 local terms energy: -205.923867 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -58.603 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -583.671342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.671342 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -144.743 Base-Backbone interact. energy: -2.020 local terms energy: -182.408418 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -27.930 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -569.697701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.697701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.697701 (E_RNA) where: Base-Base interactions energy: -393.647 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.840 local terms energy: -175.210256 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -505.377077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.377077 (E_RNA) where: Base-Base interactions energy: -323.727 where: short stacking energy: -155.321 Base-Backbone interact. energy: -1.094 local terms energy: -180.556644 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -424.161883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.161883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.161883 (E_RNA) where: Base-Base interactions energy: -259.655 where: short stacking energy: -139.080 Base-Backbone interact. energy: -0.100 local terms energy: -164.407071 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -375.818862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.818862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.818862 (E_RNA) where: Base-Base interactions energy: -233.396 where: short stacking energy: -121.224 Base-Backbone interact. energy: 0.443 local terms energy: -142.865496 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -199.101715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.101715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.101715 (E_RNA) where: Base-Base interactions energy: -71.552 where: short stacking energy: -61.811 Base-Backbone interact. energy: 0.695 local terms energy: -128.243870 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -219.232030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.232030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.232030 (E_RNA) where: Base-Base interactions energy: -113.966 where: short stacking energy: -59.768 Base-Backbone interact. energy: -0.614 local terms energy: -104.652264 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -699.361729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.361729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.361729 (E_RNA) where: Base-Base interactions energy: -466.947 where: short stacking energy: -211.717 Base-Backbone interact. energy: -2.488 local terms energy: -229.926877 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -66.967 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -687.732375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.732375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.732375 (E_RNA) where: Base-Base interactions energy: -456.792 where: short stacking energy: -205.127 Base-Backbone interact. energy: -0.548 local terms energy: -230.392517 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -34.585 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -633.554301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.554301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.554301 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -192.116 Base-Backbone interact. energy: -0.095 local terms energy: -209.531198 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -595.134975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.134975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134975 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -187.846 Base-Backbone interact. energy: -1.673 local terms energy: -184.423915 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -611.531103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.531103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.531103 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -170.017 Base-Backbone interact. energy: -1.278 local terms energy: -185.395144 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -485.496663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.496663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.496663 (E_RNA) where: Base-Base interactions energy: -309.477 where: short stacking energy: -133.692 Base-Backbone interact. energy: -1.467 local terms energy: -174.552971 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -436.624983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.624983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.624983 (E_RNA) where: Base-Base interactions energy: -266.165 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.697 local terms energy: -169.762429 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -400.190426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.190426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.190426 (E_RNA) where: Base-Base interactions energy: -234.443 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.392 local terms energy: -165.355342 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -211.654665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.654665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.654665 (E_RNA) where: Base-Base interactions energy: -105.387 where: short stacking energy: -71.293 Base-Backbone interact. energy: -1.101 local terms energy: -105.167200 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -181.903845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.903845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.903845 (E_RNA) where: Base-Base interactions energy: -61.612 where: short stacking energy: -40.960 Base-Backbone interact. energy: 0.681 local terms energy: -120.973099 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: 15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -705.623512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.623512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.623512 (E_RNA) where: Base-Base interactions energy: -473.070 where: short stacking energy: -216.696 Base-Backbone interact. energy: -0.614 local terms energy: -231.938925 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -68.838 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -692.479924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.479924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.479924 (E_RNA) where: Base-Base interactions energy: -474.399 where: short stacking energy: -212.395 Base-Backbone interact. energy: -0.770 local terms energy: -217.310639 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -636.453983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.453983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.453983 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -196.717 Base-Backbone interact. energy: -0.659 local terms energy: -196.279968 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -51.317 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -632.168374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.168374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.168374 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -201.266 Base-Backbone interact. energy: -0.125 local terms energy: -214.145146 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -608.050476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.050476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.050476 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -178.438 Base-Backbone interact. energy: 0.850 local terms energy: -181.355800 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -498.072415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.072415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.072415 (E_RNA) where: Base-Base interactions energy: -315.921 where: short stacking energy: -136.814 Base-Backbone interact. energy: 0.166 local terms energy: -182.317474 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -435.369267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.369267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.369267 (E_RNA) where: Base-Base interactions energy: -271.109 where: short stacking energy: -137.310 Base-Backbone interact. energy: -0.252 local terms energy: -164.008404 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -36.095 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -373.940532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.940532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.940532 (E_RNA) where: Base-Base interactions energy: -222.560 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.186 local terms energy: -151.194918 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -207.665400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.665400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.665400 (E_RNA) where: Base-Base interactions energy: -77.191 where: short stacking energy: -72.940 Base-Backbone interact. energy: -0.384 local terms energy: -130.090203 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -195.165904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.165904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.165904 (E_RNA) where: Base-Base interactions energy: -57.759 where: short stacking energy: -54.725 Base-Backbone interact. energy: 1.268 local terms energy: -138.674526 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -698.305192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.305192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.305192 (E_RNA) where: Base-Base interactions energy: -469.834 where: short stacking energy: -215.068 Base-Backbone interact. energy: -1.686 local terms energy: -226.785701 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -65.247 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -696.296639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.296639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.296639 (E_RNA) where: Base-Base interactions energy: -467.234 where: short stacking energy: -211.257 Base-Backbone interact. energy: -0.290 local terms energy: -228.772960 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -63.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -647.460028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.460028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.460028 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -201.791 Base-Backbone interact. energy: -0.131 local terms energy: -213.815891 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -59.024 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: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -646.063758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.063758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.063758 (E_RNA) where: Base-Base interactions energy: -444.366 where: short stacking energy: -208.471 Base-Backbone interact. energy: -0.889 local terms energy: -200.809447 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -24.752 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -598.842041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842041 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.414 local terms energy: -180.684753 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -495.138904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.138904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.138904 (E_RNA) where: Base-Base interactions energy: -322.179 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.091 local terms energy: -172.869084 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -45.990 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -423.734612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.734612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.734612 (E_RNA) where: Base-Base interactions energy: -273.278 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.196 local terms energy: -150.260653 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -355.454961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.454961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.454961 (E_RNA) where: Base-Base interactions energy: -206.646 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.101 local terms energy: -148.708066 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -219.432465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.432465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.432465 (E_RNA) where: Base-Base interactions energy: -94.194 where: short stacking energy: -72.054 Base-Backbone interact. energy: -0.411 local terms energy: -124.827185 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -187.542959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.542959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.542959 (E_RNA) where: Base-Base interactions energy: -67.400 where: short stacking energy: -51.570 Base-Backbone interact. energy: 0.654 local terms energy: -120.796736 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -705.685315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.685315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.685315 (E_RNA) where: Base-Base interactions energy: -469.040 where: short stacking energy: -204.338 Base-Backbone interact. energy: -0.403 local terms energy: -236.242029 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -695.830010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.830010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.830010 (E_RNA) where: Base-Base interactions energy: -471.488 where: short stacking energy: -225.569 Base-Backbone interact. energy: -0.616 local terms energy: -223.725861 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -67.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -638.348079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.348079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.348079 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -194.198 Base-Backbone interact. energy: -2.634 local terms energy: -196.766742 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -58.515 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -639.301324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.301324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.301324 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -195.998 Base-Backbone interact. energy: -0.206 local terms energy: -219.183604 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -62.622 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -595.056172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.056172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.056172 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.571 local terms energy: -189.771126 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -515.435994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.435994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.435994 (E_RNA) where: Base-Base interactions energy: -335.310 where: short stacking energy: -163.491 Base-Backbone interact. energy: -1.748 local terms energy: -178.377840 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -42.539 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -398.316264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.316264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.316264 (E_RNA) where: Base-Base interactions energy: -232.964 where: short stacking energy: -118.619 Base-Backbone interact. energy: 1.372 local terms energy: -166.724767 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -370.287883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.287883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.287883 (E_RNA) where: Base-Base interactions energy: -219.607 where: short stacking energy: -105.708 Base-Backbone interact. energy: -1.004 local terms energy: -149.677436 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -193.975573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.975573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.975573 (E_RNA) where: Base-Base interactions energy: -71.346 where: short stacking energy: -65.991 Base-Backbone interact. energy: -1.928 local terms energy: -120.701592 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: 5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -191.793694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.793694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.793694 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -56.588 Base-Backbone interact. energy: -0.853 local terms energy: -126.019753 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: 6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -700.604264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.604264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.604264 (E_RNA) where: Base-Base interactions energy: -486.800 where: short stacking energy: -212.585 Base-Backbone interact. energy: -0.350 local terms energy: -213.453424 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -31.792 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -690.850511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.850511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.850511 (E_RNA) where: Base-Base interactions energy: -458.376 where: short stacking energy: -218.028 Base-Backbone interact. energy: -0.325 local terms energy: -232.149817 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -663.340642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.340642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.340642 (E_RNA) where: Base-Base interactions energy: -452.264 where: short stacking energy: -212.515 Base-Backbone interact. energy: -0.630 local terms energy: -210.446344 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -599.537479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.537479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537479 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.050 local terms energy: -195.113034 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -52.578 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: 143 Temperature: 1.100000 Total energy: -565.565420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.565420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.565420 (E_RNA) where: Base-Base interactions energy: -388.037 where: short stacking energy: -144.752 Base-Backbone interact. energy: 0.778 local terms energy: -178.306175 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -28.327 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -514.907037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.907037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.907037 (E_RNA) where: Base-Base interactions energy: -331.806 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.898 local terms energy: -182.203339 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -31.249 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: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -364.638810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.638810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.638810 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -107.758 Base-Backbone interact. energy: -0.882 local terms energy: -154.951029 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -349.074552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.074552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.074552 (E_RNA) where: Base-Base interactions energy: -201.747 where: short stacking energy: -95.591 Base-Backbone interact. energy: -0.804 local terms energy: -146.523960 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -12.789 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: 143 Temperature: 1.300000 Total energy: -187.545688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.545688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.545688 (E_RNA) where: Base-Base interactions energy: -66.554 where: short stacking energy: -66.457 Base-Backbone interact. energy: 0.742 local terms energy: -121.733082 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -184.313242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.313242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.313242 (E_RNA) where: Base-Base interactions energy: -74.177 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.285 local terms energy: -109.851724 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -11.386 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -706.379288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.379288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.379288 (E_RNA) where: Base-Base interactions energy: -469.362 where: short stacking energy: -213.490 Base-Backbone interact. energy: -1.557 local terms energy: -235.459740 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -692.264730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.264730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.264730 (E_RNA) where: Base-Base interactions energy: -452.139 where: short stacking energy: -217.276 Base-Backbone interact. energy: -1.068 local terms energy: -239.057398 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -682.176221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.176221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.176221 (E_RNA) where: Base-Base interactions energy: -458.968 where: short stacking energy: -220.346 Base-Backbone interact. energy: -0.463 local terms energy: -222.745542 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -69.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -631.118834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.118834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.118834 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -193.794 Base-Backbone interact. energy: -0.090 local terms energy: -213.267734 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -605.414043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.414043 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -158.960 Base-Backbone interact. energy: -2.756 local terms energy: -183.899661 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -474.525804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.525804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.525804 (E_RNA) where: Base-Base interactions energy: -286.572 where: short stacking energy: -119.562 Base-Backbone interact. energy: -1.946 local terms energy: -186.008047 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -358.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.450883 (E_RNA) where: Base-Base interactions energy: -215.560 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.338 local terms energy: -142.552025 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -31.105 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: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -374.309329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.309329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.309329 (E_RNA) where: Base-Base interactions energy: -210.851 where: short stacking energy: -114.337 Base-Backbone interact. energy: -0.035 local terms energy: -163.423054 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -212.595175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.595175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.595175 (E_RNA) where: Base-Base interactions energy: -105.333 where: short stacking energy: -75.360 Base-Backbone interact. energy: 5.115 local terms energy: -112.376872 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -178.565511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.565511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.565511 (E_RNA) where: Base-Base interactions energy: -65.204 where: short stacking energy: -59.973 Base-Backbone interact. energy: 0.215 local terms energy: -113.576899 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: 5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -710.061589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.061589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.061589 (E_RNA) where: Base-Base interactions energy: -480.933 where: short stacking energy: -220.478 Base-Backbone interact. energy: -0.777 local terms energy: -228.352311 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -699.744481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.744481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.744481 (E_RNA) where: Base-Base interactions energy: -465.390 where: short stacking energy: -218.661 Base-Backbone interact. energy: -0.114 local terms energy: -234.240756 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -74.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -660.877238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.877238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.877238 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -197.873 Base-Backbone interact. energy: -0.489 local terms energy: -224.011626 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -29.910 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -647.208854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.208854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.208854 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -194.231 Base-Backbone interact. energy: -0.159 local terms energy: -214.617021 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -67.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -599.634980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634980 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.245 local terms energy: -166.266915 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -37.036 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: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -492.618815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.618815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.618815 (E_RNA) where: Base-Base interactions energy: -319.841 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.006 local terms energy: -172.772521 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -360.872626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.872626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.872626 (E_RNA) where: Base-Base interactions energy: -203.213 where: short stacking energy: -96.740 Base-Backbone interact. energy: -0.463 local terms energy: -157.197551 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -371.283911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.283911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.283911 (E_RNA) where: Base-Base interactions energy: -216.400 where: short stacking energy: -120.181 Base-Backbone interact. energy: 1.295 local terms energy: -156.178836 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -220.414414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.414414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.414414 (E_RNA) where: Base-Base interactions energy: -77.463 where: short stacking energy: -65.971 Base-Backbone interact. energy: -2.923 local terms energy: -140.028535 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -0.265 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: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -200.835022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.835022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.835022 (E_RNA) where: Base-Base interactions energy: -74.814 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.211 local terms energy: -125.809838 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.591 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: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -700.663298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.663298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.663298 (E_RNA) where: Base-Base interactions energy: -458.759 where: short stacking energy: -212.083 Base-Backbone interact. energy: -0.652 local terms energy: -241.251570 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -711.704108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.704108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.704108 (E_RNA) where: Base-Base interactions energy: -493.104 where: short stacking energy: -226.119 Base-Backbone interact. energy: -1.100 local terms energy: -217.500103 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -30.623 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -643.182138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.182138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.182138 (E_RNA) where: Base-Base interactions energy: -434.155 where: short stacking energy: -193.429 Base-Backbone interact. energy: -3.236 local terms energy: -205.791277 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -621.074924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.074924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.074924 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -190.811 Base-Backbone interact. energy: 0.394 local terms energy: -209.219840 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -53.834 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: 146 Temperature: 1.100000 Total energy: -584.644322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.644322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644322 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.750 local terms energy: -177.091031 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -507.705095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.705095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.705095 (E_RNA) where: Base-Base interactions energy: -341.976 where: short stacking energy: -157.157 Base-Backbone interact. energy: 2.488 local terms energy: -168.217437 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -364.371830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.371830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.371830 (E_RNA) where: Base-Base interactions energy: -209.698 where: short stacking energy: -93.815 Base-Backbone interact. energy: -0.845 local terms energy: -153.828542 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -351.816787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.816787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.816787 (E_RNA) where: Base-Base interactions energy: -201.812 where: short stacking energy: -95.860 Base-Backbone interact. energy: -0.902 local terms energy: -149.102782 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -14.180 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: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -213.772864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.772864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.772864 (E_RNA) where: Base-Base interactions energy: -80.486 where: short stacking energy: -49.876 Base-Backbone interact. energy: -0.422 local terms energy: -132.865559 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -182.630661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.630661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.630661 (E_RNA) where: Base-Base interactions energy: -67.887 where: short stacking energy: -55.361 Base-Backbone interact. energy: 0.700 local terms energy: -115.444522 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: 9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -711.570102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.570102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.570102 (E_RNA) where: Base-Base interactions energy: -465.222 where: short stacking energy: -210.843 Base-Backbone interact. energy: -0.340 local terms energy: -246.008076 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -71.301 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -698.723895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.723895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.723895 (E_RNA) where: Base-Base interactions energy: -477.282 where: short stacking energy: -219.768 Base-Backbone interact. energy: -1.252 local terms energy: -220.189041 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -30.491 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -635.132912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.132912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.132912 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -180.375 Base-Backbone interact. energy: -0.874 local terms energy: -204.215410 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -628.637324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.637324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.637324 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -192.371 Base-Backbone interact. energy: -0.387 local terms energy: -209.018553 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -578.987829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987829 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -156.716 Base-Backbone interact. energy: -2.136 local terms energy: -174.723780 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -506.844829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.844829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.844829 (E_RNA) where: Base-Base interactions energy: -319.334 where: short stacking energy: -150.741 Base-Backbone interact. energy: 0.013 local terms energy: -187.524347 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -376.155666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.155666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.155666 (E_RNA) where: Base-Base interactions energy: -216.854 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.403 local terms energy: -158.898698 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -22.051 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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -361.822808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.822808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.822808 (E_RNA) where: Base-Base interactions energy: -219.930 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.260 local terms energy: -141.633281 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -230.600893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.600893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.600893 (E_RNA) where: Base-Base interactions energy: -109.669 where: short stacking energy: -58.364 Base-Backbone interact. energy: 1.699 local terms energy: -122.631128 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -23.158 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -182.276049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.276049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.276049 (E_RNA) where: Base-Base interactions energy: -52.651 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.192 local terms energy: -129.432414 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: 9.303 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -711.715678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.715678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.715678 (E_RNA) where: Base-Base interactions energy: -485.614 where: short stacking energy: -228.175 Base-Backbone interact. energy: -1.187 local terms energy: -224.913789 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -69.988 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -693.690334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.690334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.690334 (E_RNA) where: Base-Base interactions energy: -463.852 where: short stacking energy: -230.481 Base-Backbone interact. energy: -0.047 local terms energy: -229.791538 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -69.037 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -645.494925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.494925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.494925 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -201.245 Base-Backbone interact. energy: 0.429 local terms energy: -219.683012 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -626.995554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.995554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.995554 (E_RNA) where: Base-Base interactions energy: -437.086 where: short stacking energy: -193.518 Base-Backbone interact. energy: -1.251 local terms energy: -188.658548 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -615.457459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.457459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.457459 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -153.279 Base-Backbone interact. energy: -1.161 local terms energy: -191.639130 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -505.278638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.278638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.278638 (E_RNA) where: Base-Base interactions energy: -324.923 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.354 local terms energy: -180.001100 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -37.144 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -359.957355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.957355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.957355 (E_RNA) where: Base-Base interactions energy: -210.984 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.417 local terms energy: -148.555747 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -341.509213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.509213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.509213 (E_RNA) where: Base-Base interactions energy: -197.067 where: short stacking energy: -103.961 Base-Backbone interact. energy: -1.106 local terms energy: -143.336775 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -280.630294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.630294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.630294 (E_RNA) where: Base-Base interactions energy: -143.561 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.270 local terms energy: -136.799205 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -12.644 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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -202.896588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.896588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.896588 (E_RNA) where: Base-Base interactions energy: -86.036 where: short stacking energy: -80.897 Base-Backbone interact. energy: -0.276 local terms energy: -116.584115 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -11.416 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -707.155807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.155807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.155807 (E_RNA) where: Base-Base interactions energy: -480.546 where: short stacking energy: -206.293 Base-Backbone interact. energy: -0.665 local terms energy: -225.944860 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -713.600434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.600434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.600434 (E_RNA) where: Base-Base interactions energy: -477.455 where: short stacking energy: -214.924 Base-Backbone interact. energy: -0.053 local terms energy: -236.092564 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -71.869 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: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -635.501804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.501804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.501804 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -191.349 Base-Backbone interact. energy: 1.143 local terms energy: -209.865192 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -57.555 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: 149 Temperature: 1.050000 Total energy: -619.455532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.455532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.455532 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.005 local terms energy: -193.902311 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -613.369231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.369231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.369231 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.753 local terms energy: -196.524250 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -488.799880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.799880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.799880 (E_RNA) where: Base-Base interactions energy: -311.674 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.765 local terms energy: -176.360460 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -363.344691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.344691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.344691 (E_RNA) where: Base-Base interactions energy: -212.420 where: short stacking energy: -94.316 Base-Backbone interact. energy: 2.622 local terms energy: -153.546787 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -315.654931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.654931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.654931 (E_RNA) where: Base-Base interactions energy: -183.232 where: short stacking energy: -102.560 Base-Backbone interact. energy: 1.851 local terms energy: -134.273567 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -314.594781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.594781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.594781 (E_RNA) where: Base-Base interactions energy: -179.575 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.415 local terms energy: -134.604616 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -191.373304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.373304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.373304 (E_RNA) where: Base-Base interactions energy: -72.182 where: short stacking energy: -47.122 Base-Backbone interact. energy: -0.946 local terms energy: -118.245276 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 0.912 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -708.544694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.544694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.544694 (E_RNA) where: Base-Base interactions energy: -494.509 where: short stacking energy: -207.000 Base-Backbone interact. energy: -1.039 local terms energy: -212.997271 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -29.461 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -687.551124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.551124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.551124 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -210.571 Base-Backbone interact. energy: -1.813 local terms energy: -239.996014 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -643.768153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.768153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.768153 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -192.953 Base-Backbone interact. energy: -0.321 local terms energy: -215.421103 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -59.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -627.575516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.575516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.575516 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -183.140 Base-Backbone interact. energy: -0.081 local terms energy: -183.516533 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -45.916 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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -624.222364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.222364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.222364 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -198.054 Base-Backbone interact. energy: -0.191 local terms energy: -193.569720 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -501.012436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.012436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.012436 (E_RNA) where: Base-Base interactions energy: -319.830 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.280 local terms energy: -180.901525 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -383.495934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.495934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.495934 (E_RNA) where: Base-Base interactions energy: -244.317 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.943 local terms energy: -138.235992 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -20.411 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -312.609260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.609260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.609260 (E_RNA) where: Base-Base interactions energy: -169.240 where: short stacking energy: -108.340 Base-Backbone interact. energy: -1.454 local terms energy: -141.914724 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -25.303 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: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -346.690185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.690185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.690185 (E_RNA) where: Base-Base interactions energy: -190.070 where: short stacking energy: -86.814 Base-Backbone interact. energy: -0.172 local terms energy: -156.448495 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -17.919 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: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -193.646737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.646737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.646737 (E_RNA) where: Base-Base interactions energy: -76.307 where: short stacking energy: -68.443 Base-Backbone interact. energy: -1.716 local terms energy: -115.623113 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: 4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -709.388231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.388231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.388231 (E_RNA) where: Base-Base interactions energy: -486.456 where: short stacking energy: -203.102 Base-Backbone interact. energy: 0.495 local terms energy: -223.426985 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -706.386497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.386497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.386497 (E_RNA) where: Base-Base interactions energy: -467.946 where: short stacking energy: -226.873 Base-Backbone interact. energy: -0.285 local terms energy: -238.155830 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -69.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -651.447579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.447579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.447579 (E_RNA) where: Base-Base interactions energy: -447.912 where: short stacking energy: -204.467 Base-Backbone interact. energy: -0.026 local terms energy: -203.509865 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -644.567807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.567807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.567807 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -212.530 Base-Backbone interact. energy: -0.626 local terms energy: -206.457383 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -56.325 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -608.935205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.935205 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -164.573 Base-Backbone interact. energy: -1.271 local terms energy: -169.177758 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -39.347 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: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -486.835321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.835321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.835321 (E_RNA) where: Base-Base interactions energy: -311.238 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.490 local terms energy: -175.108158 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -36.935 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -401.096349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.096349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.096349 (E_RNA) where: Base-Base interactions energy: -250.017 where: short stacking energy: -129.887 Base-Backbone interact. energy: 0.260 local terms energy: -151.339069 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -350.966333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.966333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.966333 (E_RNA) where: Base-Base interactions energy: -210.130 where: short stacking energy: -112.485 Base-Backbone interact. energy: 2.946 local terms energy: -143.782202 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -305.972958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.972958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.972958 (E_RNA) where: Base-Base interactions energy: -171.039 where: short stacking energy: -88.590 Base-Backbone interact. energy: 1.951 local terms energy: -136.884955 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -6.880 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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -178.444501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.444501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.444501 (E_RNA) where: Base-Base interactions energy: -64.244 where: short stacking energy: -52.508 Base-Backbone interact. energy: -0.707 local terms energy: -113.493817 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: 10.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -702.433940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.433940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.433940 (E_RNA) where: Base-Base interactions energy: -469.865 where: short stacking energy: -219.997 Base-Backbone interact. energy: -0.500 local terms energy: -232.069354 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -68.080 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -707.177407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.177407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.177407 (E_RNA) where: Base-Base interactions energy: -485.373 where: short stacking energy: -199.335 Base-Backbone interact. energy: -1.197 local terms energy: -220.607834 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -659.191626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.191626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.191626 (E_RNA) where: Base-Base interactions energy: -448.797 where: short stacking energy: -196.762 Base-Backbone interact. energy: 0.398 local terms energy: -210.792221 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -628.573890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.573890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.573890 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -176.339 Base-Backbone interact. energy: 1.165 local terms energy: -222.233019 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -611.400872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.400872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.400872 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -183.602 Base-Backbone interact. energy: -1.119 local terms energy: -180.017164 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -42.611 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -505.899672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.899672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.899672 (E_RNA) where: Base-Base interactions energy: -326.330 where: short stacking energy: -154.684 Base-Backbone interact. energy: -1.201 local terms energy: -178.368330 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -385.932397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.932397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.932397 (E_RNA) where: Base-Base interactions energy: -235.014 where: short stacking energy: -109.054 Base-Backbone interact. energy: 2.402 local terms energy: -153.321232 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -364.551837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.551837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.551837 (E_RNA) where: Base-Base interactions energy: -214.658 where: short stacking energy: -93.296 Base-Backbone interact. energy: -1.006 local terms energy: -148.887866 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -33.868 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: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -291.022001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.022001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.022001 (E_RNA) where: Base-Base interactions energy: -155.349 where: short stacking energy: -92.848 Base-Backbone interact. energy: 2.228 local terms energy: -137.901510 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -185.140925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.140925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.140925 (E_RNA) where: Base-Base interactions energy: -82.013 where: short stacking energy: -56.719 Base-Backbone interact. energy: -0.155 local terms energy: -102.973273 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: 4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -706.447308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.447308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.447308 (E_RNA) where: Base-Base interactions energy: -472.146 where: short stacking energy: -224.624 Base-Backbone interact. energy: 0.277 local terms energy: -234.578786 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -71.653 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -692.145007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.145007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.145007 (E_RNA) where: Base-Base interactions energy: -483.098 where: short stacking energy: -186.002 Base-Backbone interact. energy: -1.439 local terms energy: -207.607828 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -57.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -652.238236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.238236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.238236 (E_RNA) where: Base-Base interactions energy: -427.618 where: short stacking energy: -186.845 Base-Backbone interact. energy: -0.342 local terms energy: -224.278188 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -634.948521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.948521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.948521 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -197.013 Base-Backbone interact. energy: -0.063 local terms energy: -203.799679 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -62.153 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: 153 Temperature: 1.100000 Total energy: -612.346815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.346815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.346815 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -164.515 Base-Backbone interact. energy: -1.232 local terms energy: -185.963364 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -522.435593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.435593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.435593 (E_RNA) where: Base-Base interactions energy: -329.571 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.158 local terms energy: -192.706410 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -369.644208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.644208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.644208 (E_RNA) where: Base-Base interactions energy: -219.855 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.205 local terms energy: -149.584503 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -13.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -407.935447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.935447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.935447 (E_RNA) where: Base-Base interactions energy: -257.486 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.692 local terms energy: -149.757741 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -300.571992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.571992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.571992 (E_RNA) where: Base-Base interactions energy: -168.523 where: short stacking energy: -85.521 Base-Backbone interact. energy: 2.514 local terms energy: -134.562952 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -220.045405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.045405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.045405 (E_RNA) where: Base-Base interactions energy: -95.890 where: short stacking energy: -66.156 Base-Backbone interact. energy: 1.719 local terms energy: -125.873798 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -718.186315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.186315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.186315 (E_RNA) where: Base-Base interactions energy: -495.542 where: short stacking energy: -194.770 Base-Backbone interact. energy: -0.799 local terms energy: -221.844778 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -705.675937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.675937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.675937 (E_RNA) where: Base-Base interactions energy: -483.284 where: short stacking energy: -220.849 Base-Backbone interact. energy: -0.940 local terms energy: -221.452458 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -662.288194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.288194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.288194 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -203.010 Base-Backbone interact. energy: -0.057 local terms energy: -218.277048 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -63.700 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: 154 Temperature: 1.050000 Total energy: -631.110741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.110741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.110741 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -196.145 Base-Backbone interact. energy: -0.307 local terms energy: -191.819455 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -604.710104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.710104 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -158.645 Base-Backbone interact. energy: -2.931 local terms energy: -185.350500 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -483.039723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.039723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.039723 (E_RNA) where: Base-Base interactions energy: -318.591 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.435 local terms energy: -164.013838 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -421.563737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.563737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.563737 (E_RNA) where: Base-Base interactions energy: -276.463 where: short stacking energy: -123.819 Base-Backbone interact. energy: -0.738 local terms energy: -144.362677 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -374.162932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.162932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.162932 (E_RNA) where: Base-Base interactions energy: -223.106 where: short stacking energy: -113.671 Base-Backbone interact. energy: 3.238 local terms energy: -154.294999 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -323.785882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.785882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.785882 (E_RNA) where: Base-Base interactions energy: -189.104 where: short stacking energy: -101.241 Base-Backbone interact. energy: -0.553 local terms energy: -134.128852 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -206.689025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.689025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.689025 (E_RNA) where: Base-Base interactions energy: -84.017 where: short stacking energy: -54.396 Base-Backbone interact. energy: 0.942 local terms energy: -123.613600 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: 5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -704.361423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.361423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.361423 (E_RNA) where: Base-Base interactions energy: -487.696 where: short stacking energy: -194.253 Base-Backbone interact. energy: -0.454 local terms energy: -216.212159 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -53.548 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -694.596870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.596870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.596870 (E_RNA) where: Base-Base interactions energy: -466.660 where: short stacking energy: -210.443 Base-Backbone interact. energy: -0.084 local terms energy: -227.852529 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -68.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -667.273290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.273290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.273290 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -210.899 Base-Backbone interact. energy: -0.251 local terms energy: -225.995351 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -65.530 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: 155 Temperature: 1.050000 Total energy: -613.361309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.361309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.361309 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -161.928 Base-Backbone interact. energy: -1.523 local terms energy: -196.912475 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -47.168 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -615.802700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.802700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.802700 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -192.373 Base-Backbone interact. energy: -0.649 local terms energy: -194.046373 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -57.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -503.685045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.685045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.685045 (E_RNA) where: Base-Base interactions energy: -338.041 where: short stacking energy: -152.380 Base-Backbone interact. energy: 0.801 local terms energy: -166.444747 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -44.180 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -476.656745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.656745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.656745 (E_RNA) where: Base-Base interactions energy: -305.270 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.476 local terms energy: -170.910597 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -370.504798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.504798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.504798 (E_RNA) where: Base-Base interactions energy: -228.552 where: short stacking energy: -110.556 Base-Backbone interact. energy: 1.186 local terms energy: -143.138461 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -296.174852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.174852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.174852 (E_RNA) where: Base-Base interactions energy: -151.587 where: short stacking energy: -77.379 Base-Backbone interact. energy: 0.694 local terms energy: -145.282323 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -194.151022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.151022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.151022 (E_RNA) where: Base-Base interactions energy: -70.868 where: short stacking energy: -66.996 Base-Backbone interact. energy: -0.838 local terms energy: -122.444885 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: 0.398 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: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -705.933196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.933196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.933196 (E_RNA) where: Base-Base interactions energy: -475.360 where: short stacking energy: -218.829 Base-Backbone interact. energy: -0.282 local terms energy: -230.290657 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -71.548 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -698.300912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.300912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.300912 (E_RNA) where: Base-Base interactions energy: -472.319 where: short stacking energy: -221.934 Base-Backbone interact. energy: 0.509 local terms energy: -226.490371 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -30.125 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: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -658.507435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.507435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.507435 (E_RNA) where: Base-Base interactions energy: -441.271 where: short stacking energy: -197.371 Base-Backbone interact. energy: 1.063 local terms energy: -218.299548 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -61.742 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -620.325126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.325126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.325126 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.961 local terms energy: -192.218701 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -54.192 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -623.753023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.753023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.753023 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -193.732 Base-Backbone interact. energy: -0.030 local terms energy: -189.402939 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -53.950 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -517.571538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.571538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.571538 (E_RNA) where: Base-Base interactions energy: -337.044 where: short stacking energy: -151.588 Base-Backbone interact. energy: 0.200 local terms energy: -180.727711 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -424.594692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.594692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.594692 (E_RNA) where: Base-Base interactions energy: -270.712 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.322 local terms energy: -153.560162 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -341.460444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.460444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.460444 (E_RNA) where: Base-Base interactions energy: -198.916 where: short stacking energy: -93.989 Base-Backbone interact. energy: -0.429 local terms energy: -142.114650 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -287.766894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.766894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.766894 (E_RNA) where: Base-Base interactions energy: -147.839 where: short stacking energy: -89.928 Base-Backbone interact. energy: -2.032 local terms energy: -137.896633 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -190.296922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.296922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.296922 (E_RNA) where: Base-Base interactions energy: -71.156 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.770 local terms energy: -118.371379 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -2.485 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: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -713.122121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.122121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.122121 (E_RNA) where: Base-Base interactions energy: -479.966 where: short stacking energy: -225.870 Base-Backbone interact. energy: -0.561 local terms energy: -232.594929 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -66.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -696.741626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.741626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.741626 (E_RNA) where: Base-Base interactions energy: -469.467 where: short stacking energy: -223.509 Base-Backbone interact. energy: 0.046 local terms energy: -227.320454 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -63.809 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -646.600224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.600224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.600224 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -205.715 Base-Backbone interact. energy: -1.369 local terms energy: -210.963278 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -59.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -619.205998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.205998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.205998 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -160.881 Base-Backbone interact. energy: -1.887 local terms energy: -185.887757 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -45.826 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -604.985744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.985744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.985744 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -174.571 Base-Backbone interact. energy: -0.836 local terms energy: -192.974831 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -487.370678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.370678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.370678 (E_RNA) where: Base-Base interactions energy: -304.456 where: short stacking energy: -136.110 Base-Backbone interact. energy: -1.182 local terms energy: -181.731835 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -32.933 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -443.916129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.916129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.916129 (E_RNA) where: Base-Base interactions energy: -289.211 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.293 local terms energy: -154.412332 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -31.848 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -353.751567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.751567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.751567 (E_RNA) where: Base-Base interactions energy: -205.200 where: short stacking energy: -111.970 Base-Backbone interact. energy: -1.169 local terms energy: -147.381717 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -20.296 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -299.509885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.509885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.509885 (E_RNA) where: Base-Base interactions energy: -175.797 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.796 local terms energy: -122.916822 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -179.909660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.909660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.909660 (E_RNA) where: Base-Base interactions energy: -54.143 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.500 local terms energy: -125.267127 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -713.561841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.561841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.561841 (E_RNA) where: Base-Base interactions energy: -473.094 where: short stacking energy: -217.866 Base-Backbone interact. energy: -1.366 local terms energy: -239.101293 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -36.333 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: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -683.728952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.728952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.728952 (E_RNA) where: Base-Base interactions energy: -453.620 where: short stacking energy: -211.115 Base-Backbone interact. energy: -0.048 local terms energy: -230.060674 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -70.043 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: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -634.224447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.224447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.224447 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -186.937 Base-Backbone interact. energy: 0.155 local terms energy: -208.536908 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -598.581421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.581421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581421 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -154.726 Base-Backbone interact. energy: -2.073 local terms energy: -186.540547 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -39.789 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -612.496419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.496419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.496419 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -184.356 Base-Backbone interact. energy: -0.899 local terms energy: -205.403173 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -504.059854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.059854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.059854 (E_RNA) where: Base-Base interactions energy: -333.765 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.902 local terms energy: -169.393151 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -427.855876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.855876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.855876 (E_RNA) where: Base-Base interactions energy: -267.730 where: short stacking energy: -127.799 Base-Backbone interact. energy: -1.404 local terms energy: -158.721736 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -30.071 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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -371.642186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.642186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.642186 (E_RNA) where: Base-Base interactions energy: -227.035 where: short stacking energy: -102.282 Base-Backbone interact. energy: 0.470 local terms energy: -145.077578 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -330.460852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.460852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.460852 (E_RNA) where: Base-Base interactions energy: -189.604 where: short stacking energy: -100.876 Base-Backbone interact. energy: -0.451 local terms energy: -140.405971 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -205.514934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.514934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.514934 (E_RNA) where: Base-Base interactions energy: -84.982 where: short stacking energy: -69.178 Base-Backbone interact. energy: -0.358 local terms energy: -120.174781 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -720.952993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.952993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.952993 (E_RNA) where: Base-Base interactions energy: -493.738 where: short stacking energy: -222.667 Base-Backbone interact. energy: -2.186 local terms energy: -225.029016 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -699.643145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.643145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.643145 (E_RNA) where: Base-Base interactions energy: -473.504 where: short stacking energy: -225.328 Base-Backbone interact. energy: -0.267 local terms energy: -225.872949 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -73.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -629.163317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.163317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.163317 (E_RNA) where: Base-Base interactions energy: -418.256 where: short stacking energy: -186.799 Base-Backbone interact. energy: 2.031 local terms energy: -212.938787 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -644.418606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.418606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.418606 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -197.565 Base-Backbone interact. energy: -0.441 local terms energy: -205.825566 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -57.991 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -595.312294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312294 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -150.238 Base-Backbone interact. energy: -1.272 local terms energy: -178.166183 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -545.107312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.107312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107312 (E_RNA) where: Base-Base interactions energy: -362.478 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.991 local terms energy: -181.638837 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -463.553233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.553233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.553233 (E_RNA) where: Base-Base interactions energy: -301.316 where: short stacking energy: -119.651 Base-Backbone interact. energy: 0.132 local terms energy: -162.369056 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -11.628 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: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -381.675394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.675394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.675394 (E_RNA) where: Base-Base interactions energy: -215.040 where: short stacking energy: -107.275 Base-Backbone interact. energy: -1.034 local terms energy: -165.601388 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -23.208 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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -308.643074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.643074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.643074 (E_RNA) where: Base-Base interactions energy: -159.887 where: short stacking energy: -81.956 Base-Backbone interact. energy: -1.354 local terms energy: -147.401795 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -20.029 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -173.375440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.375440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.375440 (E_RNA) where: Base-Base interactions energy: -69.475 where: short stacking energy: -42.360 Base-Backbone interact. energy: -0.231 local terms energy: -103.669982 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: 15.127 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: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -705.627310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.627310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.627310 (E_RNA) where: Base-Base interactions energy: -465.004 where: short stacking energy: -217.559 Base-Backbone interact. energy: -1.566 local terms energy: -239.057206 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -707.296777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.296777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.296777 (E_RNA) where: Base-Base interactions energy: -480.104 where: short stacking energy: -211.050 Base-Backbone interact. energy: -1.851 local terms energy: -225.341837 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -58.600 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: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -648.461968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.461968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.461968 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -198.230 Base-Backbone interact. energy: -0.440 local terms energy: -206.104283 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -631.849761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.849761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.849761 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -187.656 Base-Backbone interact. energy: -1.063 local terms energy: -208.189096 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -61.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -600.535421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.535421 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -149.130 Base-Backbone interact. energy: -1.593 local terms energy: -178.205154 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -564.723730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723730 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.775 local terms energy: -171.072511 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -447.387789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.387789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.387789 (E_RNA) where: Base-Base interactions energy: -283.806 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.874 local terms energy: -162.707791 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -28.466 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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -363.540963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.540963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.540963 (E_RNA) where: Base-Base interactions energy: -214.166 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.498 local terms energy: -148.876745 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -22.625 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: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -347.152035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.152035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.152035 (E_RNA) where: Base-Base interactions energy: -208.066 where: short stacking energy: -96.516 Base-Backbone interact. energy: -2.142 local terms energy: -136.943984 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -192.540315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.540315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.540315 (E_RNA) where: Base-Base interactions energy: -71.808 where: short stacking energy: -67.098 Base-Backbone interact. energy: -1.073 local terms energy: -119.659923 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: 0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -694.757058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.757058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.757058 (E_RNA) where: Base-Base interactions energy: -475.009 where: short stacking energy: -211.212 Base-Backbone interact. energy: 0.058 local terms energy: -219.806532 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -704.726903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.726903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.726903 (E_RNA) where: Base-Base interactions energy: -476.163 where: short stacking energy: -221.221 Base-Backbone interact. energy: -1.153 local terms energy: -227.410927 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -647.711551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.711551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.711551 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -196.047 Base-Backbone interact. energy: -0.443 local terms energy: -214.545407 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -59.791 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -609.375261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.375261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.375261 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -167.738 Base-Backbone interact. energy: -1.068 local terms energy: -172.467224 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -32.566 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: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -609.761864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.761864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.761864 (E_RNA) where: Base-Base interactions energy: -412.628 where: short stacking energy: -196.493 Base-Backbone interact. energy: -0.131 local terms energy: -197.003367 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -564.487987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.487987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.487987 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.679 local terms energy: -176.264381 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -476.076295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.076295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.076295 (E_RNA) where: Base-Base interactions energy: -300.316 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.373 local terms energy: -175.387155 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -38.752 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -345.506442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.506442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.506442 (E_RNA) where: Base-Base interactions energy: -182.486 where: short stacking energy: -96.297 Base-Backbone interact. energy: 1.381 local terms energy: -164.401465 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -365.420178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.420178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.420178 (E_RNA) where: Base-Base interactions energy: -227.861 where: short stacking energy: -108.901 Base-Backbone interact. energy: 0.830 local terms energy: -138.389232 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -17.897 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -177.637401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.637401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.637401 (E_RNA) where: Base-Base interactions energy: -50.967 where: short stacking energy: -41.509 Base-Backbone interact. energy: -0.827 local terms energy: -125.843355 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: 7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -701.377874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.377874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.377874 (E_RNA) where: Base-Base interactions energy: -471.984 where: short stacking energy: -210.487 Base-Backbone interact. energy: -1.211 local terms energy: -228.182742 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -686.477087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.477087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.477087 (E_RNA) where: Base-Base interactions energy: -463.341 where: short stacking energy: -223.760 Base-Backbone interact. energy: -0.208 local terms energy: -222.927876 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -66.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -660.680513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.680513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.680513 (E_RNA) where: Base-Base interactions energy: -449.027 where: short stacking energy: -207.898 Base-Backbone interact. energy: -0.331 local terms energy: -211.322297 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -605.987553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.987553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987553 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -166.422 Base-Backbone interact. energy: 0.240 local terms energy: -186.744388 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -44.061 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -585.196171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.196171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.196171 (E_RNA) where: Base-Base interactions energy: -392.261 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.854 local terms energy: -192.081335 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.250 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -600.226852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.226852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.226852 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -181.223 Base-Backbone interact. energy: -0.734 local terms energy: -187.583764 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -55.249 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -484.892842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.892842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.892842 (E_RNA) where: Base-Base interactions energy: -326.952 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.579 local terms energy: -157.361552 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -33.391 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -339.241601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.241601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.241601 (E_RNA) where: Base-Base interactions energy: -190.807 where: short stacking energy: -101.532 Base-Backbone interact. energy: 0.270 local terms energy: -148.704644 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -356.552464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.552464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.552464 (E_RNA) where: Base-Base interactions energy: -231.022 where: short stacking energy: -111.822 Base-Backbone interact. energy: 1.510 local terms energy: -127.040023 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -173.109927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.109927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.109927 (E_RNA) where: Base-Base interactions energy: -72.428 where: short stacking energy: -59.371 Base-Backbone interact. energy: -0.864 local terms energy: -99.817095 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: 9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -694.999049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.999049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.999049 (E_RNA) where: Base-Base interactions energy: -480.464 where: short stacking energy: -212.667 Base-Backbone interact. energy: -0.871 local terms energy: -213.664404 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -685.015885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.015885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.015885 (E_RNA) where: Base-Base interactions energy: -452.109 where: short stacking energy: -215.319 Base-Backbone interact. energy: -0.015 local terms energy: -232.891787 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -663.981855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.981855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.981855 (E_RNA) where: Base-Base interactions energy: -445.513 where: short stacking energy: -216.036 Base-Backbone interact. energy: -0.128 local terms energy: -218.341094 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -60.976 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -603.107710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.107710 (E_RNA) where: Base-Base interactions energy: -407.897 where: short stacking energy: -174.622 Base-Backbone interact. energy: -1.235 local terms energy: -193.975020 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -53.577 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -620.911483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.911483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.911483 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.663 local terms energy: -192.436539 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -600.862992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.862992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.862992 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -187.906 Base-Backbone interact. energy: -0.333 local terms energy: -190.197465 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -57.451 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -450.428817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.428817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.428817 (E_RNA) where: Base-Base interactions energy: -276.682 where: short stacking energy: -132.916 Base-Backbone interact. energy: 0.794 local terms energy: -174.540362 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -366.509777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.509777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.509777 (E_RNA) where: Base-Base interactions energy: -242.983 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.895 local terms energy: -122.631541 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -310.212222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.212222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.212222 (E_RNA) where: Base-Base interactions energy: -170.305 where: short stacking energy: -88.255 Base-Backbone interact. energy: -2.254 local terms energy: -137.653651 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -189.439359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.439359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.439359 (E_RNA) where: Base-Base interactions energy: -76.404 where: short stacking energy: -65.741 Base-Backbone interact. energy: 1.529 local terms energy: -114.564142 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -707.526032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.526032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.526032 (E_RNA) where: Base-Base interactions energy: -467.492 where: short stacking energy: -222.418 Base-Backbone interact. energy: -0.006 local terms energy: -240.028397 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -681.291652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.291652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.291652 (E_RNA) where: Base-Base interactions energy: -468.703 where: short stacking energy: -202.802 Base-Backbone interact. energy: -0.658 local terms energy: -211.930520 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -659.671589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.671589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.671589 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -197.557 Base-Backbone interact. energy: -0.578 local terms energy: -217.508129 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -608.823930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.823930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.823930 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.857 local terms energy: -207.098181 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -596.936164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.936164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936164 (E_RNA) where: Base-Base interactions energy: -392.030 where: short stacking energy: -181.472 Base-Backbone interact. energy: -0.427 local terms energy: -204.479040 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -597.169086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169086 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -162.680 Base-Backbone interact. energy: -2.233 local terms energy: -184.855182 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -448.160781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.160781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.160781 (E_RNA) where: Base-Base interactions energy: -290.483 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.684 local terms energy: -156.993417 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -19.577 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -402.086581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.086581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.086581 (E_RNA) where: Base-Base interactions energy: -250.740 where: short stacking energy: -121.030 Base-Backbone interact. energy: -1.597 local terms energy: -149.749983 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -307.334354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.334354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.334354 (E_RNA) where: Base-Base interactions energy: -166.134 where: short stacking energy: -98.632 Base-Backbone interact. energy: -0.876 local terms energy: -140.323735 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -197.676811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.676811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.676811 (E_RNA) where: Base-Base interactions energy: -76.298 where: short stacking energy: -47.362 Base-Backbone interact. energy: -1.029 local terms energy: -120.349438 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -687.267481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.267481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.267481 (E_RNA) where: Base-Base interactions energy: -461.023 where: short stacking energy: -209.907 Base-Backbone interact. energy: -0.081 local terms energy: -226.163166 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -68.611 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -666.278301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.278301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.278301 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -209.859 Base-Backbone interact. energy: -0.304 local terms energy: -225.104770 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -693.247489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.247489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.247489 (E_RNA) where: Base-Base interactions energy: -486.212 where: short stacking energy: -209.065 Base-Backbone interact. energy: -0.134 local terms energy: -206.901412 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -610.298609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.298609 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -183.782 Base-Backbone interact. energy: 0.232 local terms energy: -195.250892 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -602.075420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.075420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.075420 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -186.671 Base-Backbone interact. energy: -0.134 local terms energy: -191.581876 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -59.730 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: 165 Temperature: 1.150000 Total energy: -589.717631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.717631 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.629 local terms energy: -179.176588 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -46.157 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: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -451.517610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.517610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.517610 (E_RNA) where: Base-Base interactions energy: -285.741 where: short stacking energy: -119.102 Base-Backbone interact. energy: -0.827 local terms energy: -164.949754 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -415.153926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.153926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.153926 (E_RNA) where: Base-Base interactions energy: -265.404 where: short stacking energy: -122.623 Base-Backbone interact. energy: 4.357 local terms energy: -154.106821 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -30.989 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: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -282.454578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.454578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.454578 (E_RNA) where: Base-Base interactions energy: -159.342 where: short stacking energy: -57.144 Base-Backbone interact. energy: -1.504 local terms energy: -121.608620 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -1.611 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -189.908723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.908723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.908723 (E_RNA) where: Base-Base interactions energy: -82.216 where: short stacking energy: -61.873 Base-Backbone interact. energy: -0.389 local terms energy: -107.303422 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -687.771136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.771136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.771136 (E_RNA) where: Base-Base interactions energy: -460.484 where: short stacking energy: -219.211 Base-Backbone interact. energy: -0.629 local terms energy: -226.658312 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -63.165 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -696.493188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.493188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.493188 (E_RNA) where: Base-Base interactions energy: -468.565 where: short stacking energy: -221.548 Base-Backbone interact. energy: -0.319 local terms energy: -227.609267 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -684.931492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.931492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.931492 (E_RNA) where: Base-Base interactions energy: -465.026 where: short stacking energy: -205.818 Base-Backbone interact. energy: 1.637 local terms energy: -221.542369 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -59.838 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -605.254213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.254213 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -182.083 Base-Backbone interact. energy: -0.786 local terms energy: -201.297861 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -625.107586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.107586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.107586 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -184.249 Base-Backbone interact. energy: -0.338 local terms energy: -217.711344 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -613.876178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.876178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.876178 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -174.360 Base-Backbone interact. energy: 1.062 local terms energy: -183.441340 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.180 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -458.909903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.909903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.909903 (E_RNA) where: Base-Base interactions energy: -306.513 where: short stacking energy: -129.166 Base-Backbone interact. energy: 0.311 local terms energy: -152.708387 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -390.114055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.114055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.114055 (E_RNA) where: Base-Base interactions energy: -244.432 where: short stacking energy: -115.947 Base-Backbone interact. energy: -1.008 local terms energy: -144.674139 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -327.663902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.663902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.663902 (E_RNA) where: Base-Base interactions energy: -194.941 where: short stacking energy: -104.513 Base-Backbone interact. energy: -2.312 local terms energy: -130.410953 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -178.323023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.323023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.323023 (E_RNA) where: Base-Base interactions energy: -78.104 where: short stacking energy: -51.612 Base-Backbone interact. energy: 1.265 local terms energy: -101.483836 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: 10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -700.199513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.199513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.199513 (E_RNA) where: Base-Base interactions energy: -471.596 where: short stacking energy: -224.292 Base-Backbone interact. energy: -0.742 local terms energy: -227.861698 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -66.873 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -686.993683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.993683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.993683 (E_RNA) where: Base-Base interactions energy: -467.715 where: short stacking energy: -221.600 Base-Backbone interact. energy: -0.567 local terms energy: -218.711785 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -674.720851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.720851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.720851 (E_RNA) where: Base-Base interactions energy: -466.698 where: short stacking energy: -196.627 Base-Backbone interact. energy: -1.239 local terms energy: -206.783864 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -621.736677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.736677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.736677 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -184.196 Base-Backbone interact. energy: -0.012 local terms energy: -207.332172 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -61.070 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: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -629.508422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.508422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.508422 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -174.735 Base-Backbone interact. energy: 0.633 local terms energy: -195.191813 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -614.743007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.743007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.743007 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -166.950 Base-Backbone interact. energy: -1.664 local terms energy: -183.345144 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -484.889713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.889713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.889713 (E_RNA) where: Base-Base interactions energy: -328.378 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.240 local terms energy: -156.271260 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -410.124121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.124121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.124121 (E_RNA) where: Base-Base interactions energy: -251.179 where: short stacking energy: -127.077 Base-Backbone interact. energy: -0.798 local terms energy: -158.147472 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -34.133 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: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -303.957341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.957341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.957341 (E_RNA) where: Base-Base interactions energy: -148.316 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.158 local terms energy: -155.482707 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -193.278039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.278039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.278039 (E_RNA) where: Base-Base interactions energy: -92.686 where: short stacking energy: -55.641 Base-Backbone interact. energy: 4.369 local terms energy: -104.961438 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -16.811 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -711.840934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.840934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.840934 (E_RNA) where: Base-Base interactions energy: -478.624 where: short stacking energy: -219.579 Base-Backbone interact. energy: -0.906 local terms energy: -232.310799 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -69.209 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -674.642785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.642785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.642785 (E_RNA) where: Base-Base interactions energy: -457.386 where: short stacking energy: -201.517 Base-Backbone interact. energy: 0.136 local terms energy: -217.392425 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -691.737267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.737267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.737267 (E_RNA) where: Base-Base interactions energy: -474.880 where: short stacking energy: -201.072 Base-Backbone interact. energy: -1.979 local terms energy: -214.877665 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -58.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -624.549633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.549633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.549633 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -176.671 Base-Backbone interact. energy: -0.509 local terms energy: -209.249779 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -646.420556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.420556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.420556 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -185.187 Base-Backbone interact. energy: -0.295 local terms energy: -205.761425 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -59.079 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: 168 Temperature: 1.150000 Total energy: -580.982167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982167 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -143.542 Base-Backbone interact. energy: -2.256 local terms energy: -187.650323 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -489.752048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.752048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752048 (E_RNA) where: Base-Base interactions energy: -316.973 where: short stacking energy: -149.379 Base-Backbone interact. energy: -1.582 local terms energy: -171.196809 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -36.022 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -419.634223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.634223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.634223 (E_RNA) where: Base-Base interactions energy: -272.296 where: short stacking energy: -122.501 Base-Backbone interact. energy: -0.809 local terms energy: -146.529536 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -303.373859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.373859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.373859 (E_RNA) where: Base-Base interactions energy: -170.968 where: short stacking energy: -83.256 Base-Backbone interact. energy: -0.912 local terms energy: -131.494041 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -12.669 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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -183.108485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.108485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.108485 (E_RNA) where: Base-Base interactions energy: -61.257 where: short stacking energy: -49.128 Base-Backbone interact. energy: 0.501 local terms energy: -122.352263 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -724.463823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.463823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.463823 (E_RNA) where: Base-Base interactions energy: -482.483 where: short stacking energy: -228.278 Base-Backbone interact. energy: -0.757 local terms energy: -241.223897 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -70.195 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -696.310792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.310792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.310792 (E_RNA) where: Base-Base interactions energy: -471.028 where: short stacking energy: -206.619 Base-Backbone interact. energy: -0.641 local terms energy: -224.641688 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -673.258623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.258623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.258623 (E_RNA) where: Base-Base interactions energy: -457.530 where: short stacking energy: -199.627 Base-Backbone interact. energy: -0.949 local terms energy: -214.780164 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -59.604 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -631.687218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.687218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.687218 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -184.774 Base-Backbone interact. energy: 1.329 local terms energy: -202.924490 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -611.794152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.794152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.794152 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -188.724 Base-Backbone interact. energy: -0.282 local terms energy: -198.931771 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -55.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -584.953949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.953949 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -144.005 Base-Backbone interact. energy: 1.028 local terms energy: -178.481260 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -39.301 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -503.447557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.447557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.447557 (E_RNA) where: Base-Base interactions energy: -321.320 where: short stacking energy: -145.615 Base-Backbone interact. energy: 0.954 local terms energy: -183.082308 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -431.568343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.568343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.568343 (E_RNA) where: Base-Base interactions energy: -285.142 where: short stacking energy: -128.155 Base-Backbone interact. energy: -1.022 local terms energy: -145.404150 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -24.544 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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -360.574807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.574807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.574807 (E_RNA) where: Base-Base interactions energy: -225.617 where: short stacking energy: -102.049 Base-Backbone interact. energy: -1.195 local terms energy: -133.762571 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -10.597 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: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -197.839877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.839877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.839877 (E_RNA) where: Base-Base interactions energy: -72.942 where: short stacking energy: -56.944 Base-Backbone interact. energy: -0.281 local terms energy: -124.616729 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: 2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -708.151703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.151703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.151703 (E_RNA) where: Base-Base interactions energy: -471.289 where: short stacking energy: -224.681 Base-Backbone interact. energy: -0.071 local terms energy: -236.791200 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -697.591508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.591508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.591508 (E_RNA) where: Base-Base interactions energy: -473.434 where: short stacking energy: -212.583 Base-Backbone interact. energy: -0.788 local terms energy: -223.369120 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -30.956 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -670.059315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.059315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.059315 (E_RNA) where: Base-Base interactions energy: -467.224 where: short stacking energy: -207.815 Base-Backbone interact. energy: -0.624 local terms energy: -202.211524 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -57.349 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -620.888247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.888247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.888247 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.114 local terms energy: -195.025990 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -595.919985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919985 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -164.995 Base-Backbone interact. energy: 1.304 local terms energy: -174.887461 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -588.701624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701624 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -180.176 Base-Backbone interact. energy: -0.994 local terms energy: -207.146397 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -506.622601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.622601 (E_RNA) where: Base-Base interactions energy: -336.349 where: short stacking energy: -148.204 Base-Backbone interact. energy: -1.759 local terms energy: -168.514750 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -440.645587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.645587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.645587 (E_RNA) where: Base-Base interactions energy: -273.674 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.871 local terms energy: -166.101299 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -308.886380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.886380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.886380 (E_RNA) where: Base-Base interactions energy: -179.673 where: short stacking energy: -74.385 Base-Backbone interact. energy: -0.815 local terms energy: -128.398347 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -197.721957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.721957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.721957 (E_RNA) where: Base-Base interactions energy: -97.900 where: short stacking energy: -61.040 Base-Backbone interact. energy: 0.355 local terms energy: -100.177776 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -695.131059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.131059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.131059 (E_RNA) where: Base-Base interactions energy: -468.326 where: short stacking energy: -213.191 Base-Backbone interact. energy: -0.881 local terms energy: -225.924125 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -683.159788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.159788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.159788 (E_RNA) where: Base-Base interactions energy: -465.735 where: short stacking energy: -212.532 Base-Backbone interact. energy: -0.872 local terms energy: -216.553315 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -682.148993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.148993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.148993 (E_RNA) where: Base-Base interactions energy: -466.521 where: short stacking energy: -201.331 Base-Backbone interact. energy: -0.240 local terms energy: -215.387962 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -61.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -618.360952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.360952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.360952 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -180.565 Base-Backbone interact. energy: 0.613 local terms energy: -188.314254 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -569.766328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766328 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -151.357 Base-Backbone interact. energy: 0.179 local terms energy: -181.722145 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -595.486593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.486593 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -193.521 Base-Backbone interact. energy: -0.654 local terms energy: -190.398367 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -25.694 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: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -540.115476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.115476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.115476 (E_RNA) where: Base-Base interactions energy: -343.213 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.686 local terms energy: -196.216840 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -367.107696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.107696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.107696 (E_RNA) where: Base-Base interactions energy: -219.402 where: short stacking energy: -108.606 Base-Backbone interact. energy: 1.784 local terms energy: -149.489719 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -13.882 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -311.617629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.617629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.617629 (E_RNA) where: Base-Base interactions energy: -171.144 where: short stacking energy: -83.027 Base-Backbone interact. energy: -0.500 local terms energy: -139.973724 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -173.156467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.156467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.156467 (E_RNA) where: Base-Base interactions energy: -66.486 where: short stacking energy: -62.692 Base-Backbone interact. energy: 0.711 local terms energy: -107.381217 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: 2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -704.471758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.471758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.471758 (E_RNA) where: Base-Base interactions energy: -474.476 where: short stacking energy: -218.603 Base-Backbone interact. energy: -0.442 local terms energy: -229.552875 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -70.368 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: 172 Temperature: 0.950000 Total energy: -688.915969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.915969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.915969 (E_RNA) where: Base-Base interactions energy: -461.862 where: short stacking energy: -208.240 Base-Backbone interact. energy: -0.424 local terms energy: -226.629664 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -34.927 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -676.180382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.180382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.180382 (E_RNA) where: Base-Base interactions energy: -466.063 where: short stacking energy: -204.498 Base-Backbone interact. energy: -0.500 local terms energy: -209.617323 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -631.679224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.679224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.679224 (E_RNA) where: Base-Base interactions energy: -443.140 where: short stacking energy: -169.001 Base-Backbone interact. energy: -1.357 local terms energy: -187.183019 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -593.336560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.336560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336560 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.333 local terms energy: -201.408391 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -547.125290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.125290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125290 (E_RNA) where: Base-Base interactions energy: -377.276 where: short stacking energy: -136.199 Base-Backbone interact. energy: 3.160 local terms energy: -173.008987 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -553.794729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.794729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.794729 (E_RNA) where: Base-Base interactions energy: -367.621 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.129 local terms energy: -186.045172 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -374.655628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.655628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655628 (E_RNA) where: Base-Base interactions energy: -235.473 where: short stacking energy: -124.553 Base-Backbone interact. energy: -0.908 local terms energy: -138.274778 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -24.235 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -277.698053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.698053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.698053 (E_RNA) where: Base-Base interactions energy: -152.315 where: short stacking energy: -77.519 Base-Backbone interact. energy: 0.332 local terms energy: -125.714393 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -197.998239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.998239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.998239 (E_RNA) where: Base-Base interactions energy: -72.749 where: short stacking energy: -59.779 Base-Backbone interact. energy: -0.481 local terms energy: -124.768806 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -705.712234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.712234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.712234 (E_RNA) where: Base-Base interactions energy: -471.649 where: short stacking energy: -223.063 Base-Backbone interact. energy: -0.015 local terms energy: -234.047852 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -70.395 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -696.473809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.473809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.473809 (E_RNA) where: Base-Base interactions energy: -487.556 where: short stacking energy: -205.102 Base-Backbone interact. energy: -0.939 local terms energy: -207.979042 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -680.258500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.258500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.258500 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -209.700 Base-Backbone interact. energy: -0.065 local terms energy: -234.735917 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -65.357 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: 173 Temperature: 1.050000 Total energy: -625.689647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.689647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.689647 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.552 local terms energy: -187.134476 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -52.155 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: 173 Temperature: 1.100000 Total energy: -591.377983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377983 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -170.899 Base-Backbone interact. energy: -1.715 local terms energy: -189.008001 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -515.296280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.296280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.296280 (E_RNA) where: Base-Base interactions energy: -337.040 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.190 local terms energy: -178.066824 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -535.256257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.256257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256257 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -156.135 Base-Backbone interact. energy: 1.192 local terms energy: -143.614871 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -390.951438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.951438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.951438 (E_RNA) where: Base-Base interactions energy: -232.009 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.524 local terms energy: -158.418338 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -325.610484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.610484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.610484 (E_RNA) where: Base-Base interactions energy: -193.502 where: short stacking energy: -88.556 Base-Backbone interact. energy: 1.047 local terms energy: -133.155364 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -18.152 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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -191.993974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.993974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.993974 (E_RNA) where: Base-Base interactions energy: -70.562 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.423 local terms energy: -121.008986 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -7.744 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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -713.432366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.432366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.432366 (E_RNA) where: Base-Base interactions energy: -482.510 where: short stacking energy: -227.481 Base-Backbone interact. energy: -0.634 local terms energy: -230.287884 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -73.892 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: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -679.042429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.042429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.042429 (E_RNA) where: Base-Base interactions energy: -454.664 where: short stacking energy: -195.800 Base-Backbone interact. energy: 0.748 local terms energy: -225.126725 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -635.141276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.141276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.141276 (E_RNA) where: Base-Base interactions energy: -447.057 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.718 local terms energy: -187.365392 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -40.154 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -624.640092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.640092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.640092 (E_RNA) where: Base-Base interactions energy: -423.914 where: short stacking energy: -198.598 Base-Backbone interact. energy: -0.458 local terms energy: -200.267635 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -58.405 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: 174 Temperature: 1.100000 Total energy: -611.823245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.823245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.823245 (E_RNA) where: Base-Base interactions energy: -416.280 where: short stacking energy: -175.384 Base-Backbone interact. energy: -0.926 local terms energy: -194.617796 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -48.044 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -504.453950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.453950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.453950 (E_RNA) where: Base-Base interactions energy: -325.365 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.045 local terms energy: -179.044140 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -41.338 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -481.407497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.407497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.407497 (E_RNA) where: Base-Base interactions energy: -315.962 where: short stacking energy: -121.865 Base-Backbone interact. energy: -0.349 local terms energy: -165.095812 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -29.137 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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -359.960534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.960534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.960534 (E_RNA) where: Base-Base interactions energy: -203.104 where: short stacking energy: -109.277 Base-Backbone interact. energy: 1.882 local terms energy: -158.737581 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -326.671745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.671745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.671745 (E_RNA) where: Base-Base interactions energy: -186.261 where: short stacking energy: -94.113 Base-Backbone interact. energy: 3.054 local terms energy: -143.463986 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -16.056 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -185.720325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.720325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.720325 (E_RNA) where: Base-Base interactions energy: -49.623 where: short stacking energy: -31.028 Base-Backbone interact. energy: 0.043 local terms energy: -136.140406 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: 0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -715.340195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.340195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.340195 (E_RNA) where: Base-Base interactions energy: -472.584 where: short stacking energy: -226.844 Base-Backbone interact. energy: -0.005 local terms energy: -242.751092 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -37.095 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -683.108833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.108833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.108833 (E_RNA) where: Base-Base interactions energy: -466.488 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.820 local terms energy: -215.800888 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -632.985543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.985543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.985543 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -181.191 Base-Backbone interact. energy: -0.991 local terms energy: -192.148668 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -629.955967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.955967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.955967 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -201.585 Base-Backbone interact. energy: -1.011 local terms energy: -200.608205 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -634.700846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.700846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.700846 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -190.283 Base-Backbone interact. energy: -0.930 local terms energy: -200.530844 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -56.828 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: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -521.230592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.230592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.230592 (E_RNA) where: Base-Base interactions energy: -360.662 where: short stacking energy: -146.284 Base-Backbone interact. energy: -1.275 local terms energy: -159.294005 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -505.230901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.230901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.230901 (E_RNA) where: Base-Base interactions energy: -346.823 where: short stacking energy: -155.636 Base-Backbone interact. energy: 0.221 local terms energy: -158.628415 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -40.740 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: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -352.469910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.469910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.469910 (E_RNA) where: Base-Base interactions energy: -209.989 where: short stacking energy: -114.753 Base-Backbone interact. energy: 0.940 local terms energy: -143.420862 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -301.506314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.506314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.506314 (E_RNA) where: Base-Base interactions energy: -159.928 where: short stacking energy: -84.199 Base-Backbone interact. energy: 1.265 local terms energy: -142.843013 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -179.810620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.810620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.810620 (E_RNA) where: Base-Base interactions energy: -64.706 where: short stacking energy: -57.013 Base-Backbone interact. energy: -0.311 local terms energy: -114.793345 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -696.152269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.152269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.152269 (E_RNA) where: Base-Base interactions energy: -483.250 where: short stacking energy: -198.280 Base-Backbone interact. energy: -0.933 local terms energy: -211.969479 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -53.174 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: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -702.791225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.791225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.791225 (E_RNA) where: Base-Base interactions energy: -460.974 where: short stacking energy: -218.021 Base-Backbone interact. energy: -0.010 local terms energy: -241.807201 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -72.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -657.534510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.534510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.534510 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -188.738 Base-Backbone interact. energy: -1.139 local terms energy: -218.286020 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -57.019 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -631.707973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.707973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.707973 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -198.840 Base-Backbone interact. energy: -0.025 local terms energy: -199.780151 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -616.351191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.351191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.351191 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -183.553 Base-Backbone interact. energy: 0.165 local terms energy: -193.428966 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -57.900 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: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -518.769454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.769454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.769454 (E_RNA) where: Base-Base interactions energy: -349.507 where: short stacking energy: -141.123 Base-Backbone interact. energy: -1.539 local terms energy: -167.723787 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -495.200745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.200745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.200745 (E_RNA) where: Base-Base interactions energy: -323.951 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.301 local terms energy: -170.948449 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -347.404045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.404045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.404045 (E_RNA) where: Base-Base interactions energy: -214.311 where: short stacking energy: -99.846 Base-Backbone interact. energy: 1.235 local terms energy: -134.328107 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -11.986 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: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -317.674447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.674447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.674447 (E_RNA) where: Base-Base interactions energy: -183.186 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.479 local terms energy: -134.009892 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -16.705 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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -201.750800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.750800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.750800 (E_RNA) where: Base-Base interactions energy: -78.363 where: short stacking energy: -60.698 Base-Backbone interact. energy: -0.447 local terms energy: -122.940927 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -713.902033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.902033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.902033 (E_RNA) where: Base-Base interactions energy: -499.908 where: short stacking energy: -196.237 Base-Backbone interact. energy: -0.810 local terms energy: -213.184797 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -692.662308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.662308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.662308 (E_RNA) where: Base-Base interactions energy: -460.811 where: short stacking energy: -216.570 Base-Backbone interact. energy: -0.110 local terms energy: -231.741142 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -69.472 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: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -646.084405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.084405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.084405 (E_RNA) where: Base-Base interactions energy: -449.699 where: short stacking energy: -184.642 Base-Backbone interact. energy: 1.200 local terms energy: -197.586157 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -637.568483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.568483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.568483 (E_RNA) where: Base-Base interactions energy: -445.701 where: short stacking energy: -199.100 Base-Backbone interact. energy: 0.498 local terms energy: -192.364930 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -57.964 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -596.205370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.205370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.205370 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -179.282 Base-Backbone interact. energy: -0.269 local terms energy: -186.643249 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -507.952166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.952166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.952166 (E_RNA) where: Base-Base interactions energy: -354.240 where: short stacking energy: -125.534 Base-Backbone interact. energy: 2.481 local terms energy: -156.192336 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -478.031389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.031389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.031389 (E_RNA) where: Base-Base interactions energy: -322.917 where: short stacking energy: -141.194 Base-Backbone interact. energy: 0.022 local terms energy: -155.136032 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -370.993121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.993121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.993121 (E_RNA) where: Base-Base interactions energy: -226.683 where: short stacking energy: -103.700 Base-Backbone interact. energy: -1.408 local terms energy: -142.902489 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -302.276274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.276274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.276274 (E_RNA) where: Base-Base interactions energy: -165.963 where: short stacking energy: -81.471 Base-Backbone interact. energy: -0.799 local terms energy: -135.513576 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -186.509001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.509001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.509001 (E_RNA) where: Base-Base interactions energy: -82.813 where: short stacking energy: -76.701 Base-Backbone interact. energy: 2.296 local terms energy: -105.991776 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -719.045258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.045258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.045258 (E_RNA) where: Base-Base interactions energy: -478.142 where: short stacking energy: -227.726 Base-Backbone interact. energy: -0.646 local terms energy: -240.256760 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -70.034 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -698.284605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.284605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.284605 (E_RNA) where: Base-Base interactions energy: -488.788 where: short stacking energy: -191.863 Base-Backbone interact. energy: -0.482 local terms energy: -209.014484 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -56.026 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: 178 Temperature: 1.000000 Total energy: -622.321373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.321373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.321373 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -195.553 Base-Backbone interact. energy: -0.197 local terms energy: -198.179772 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -25.193 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -626.902833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.902833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.902833 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -169.673 Base-Backbone interact. energy: -1.964 local terms energy: -182.828107 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.784 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -600.126017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.126017 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -176.208 Base-Backbone interact. energy: -0.156 local terms energy: -214.934009 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -52.169 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: 178 Temperature: 1.150000 Total energy: -536.799721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.799721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.799721 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -152.267 Base-Backbone interact. energy: 2.931 local terms energy: -161.324668 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -469.715727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.715727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.715727 (E_RNA) where: Base-Base interactions energy: -295.684 where: short stacking energy: -134.654 Base-Backbone interact. energy: 0.306 local terms energy: -174.337115 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -370.046611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.046611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.046611 (E_RNA) where: Base-Base interactions energy: -217.977 where: short stacking energy: -103.756 Base-Backbone interact. energy: 0.135 local terms energy: -152.204952 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -15.758 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: 178 Temperature: 1.300000 Total energy: -282.306310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.306310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.306310 (E_RNA) where: Base-Base interactions energy: -165.155 where: short stacking energy: -80.809 Base-Backbone interact. energy: -0.882 local terms energy: -116.269170 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -182.340269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.340269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.340269 (E_RNA) where: Base-Base interactions energy: -66.672 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.375 local terms energy: -115.292989 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -706.551781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.551781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.551781 (E_RNA) where: Base-Base interactions energy: -476.063 where: short stacking energy: -224.370 Base-Backbone interact. energy: 0.422 local terms energy: -230.910259 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -706.733337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.733337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.733337 (E_RNA) where: Base-Base interactions energy: -491.073 where: short stacking energy: -204.421 Base-Backbone interact. energy: -1.161 local terms energy: -214.500005 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -625.671246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.671246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.671246 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -197.164 Base-Backbone interact. energy: 0.117 local terms energy: -206.701815 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -61.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -617.942995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.942995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.942995 (E_RNA) where: Base-Base interactions energy: -402.890 where: short stacking energy: -193.641 Base-Backbone interact. energy: -0.290 local terms energy: -214.762863 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -25.676 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: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -577.000840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.000840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.000840 (E_RNA) where: Base-Base interactions energy: -375.126 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.355 local terms energy: -201.520175 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -48.079 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: 179 Temperature: 1.150000 Total energy: -553.029571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.029571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029571 (E_RNA) where: Base-Base interactions energy: -383.514 where: short stacking energy: -158.428 Base-Backbone interact. energy: -1.538 local terms energy: -167.977045 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -32.628 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -470.286796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.286796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.286796 (E_RNA) where: Base-Base interactions energy: -302.017 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.425 local terms energy: -167.845154 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -359.789315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.789315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.789315 (E_RNA) where: Base-Base interactions energy: -213.337 where: short stacking energy: -113.017 Base-Backbone interact. energy: -0.836 local terms energy: -145.616099 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -306.303443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.303443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.303443 (E_RNA) where: Base-Base interactions energy: -164.543 where: short stacking energy: -73.154 Base-Backbone interact. energy: 0.136 local terms energy: -141.896191 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -4.869 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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -189.263191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.263191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.263191 (E_RNA) where: Base-Base interactions energy: -70.883 where: short stacking energy: -48.466 Base-Backbone interact. energy: -0.597 local terms energy: -117.783034 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -715.735349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.735349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.735349 (E_RNA) where: Base-Base interactions energy: -491.358 where: short stacking energy: -210.484 Base-Backbone interact. energy: -0.511 local terms energy: -223.866923 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -67.071 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -690.662147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.662147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.662147 (E_RNA) where: Base-Base interactions energy: -459.241 where: short stacking energy: -208.075 Base-Backbone interact. energy: -0.920 local terms energy: -230.500436 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -71.509 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -636.244032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.244032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.244032 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -203.571 Base-Backbone interact. energy: -0.043 local terms energy: -208.801546 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -55.691 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -603.846003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846003 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -173.279 Base-Backbone interact. energy: -1.212 local terms energy: -200.074044 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -585.302155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.302155 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.393 local terms energy: -193.593175 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -515.031378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.031378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.031378 (E_RNA) where: Base-Base interactions energy: -351.200 where: short stacking energy: -148.271 Base-Backbone interact. energy: 0.363 local terms energy: -164.195243 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -492.167231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.167231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.167231 (E_RNA) where: Base-Base interactions energy: -313.587 where: short stacking energy: -138.134 Base-Backbone interact. energy: 2.318 local terms energy: -180.898336 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -34.818 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -339.703811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.703811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.703811 (E_RNA) where: Base-Base interactions energy: -192.725 where: short stacking energy: -86.743 Base-Backbone interact. energy: -1.040 local terms energy: -145.939242 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -283.177356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.177356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.177356 (E_RNA) where: Base-Base interactions energy: -152.704 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.398 local terms energy: -130.075309 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -183.234660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.234660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.234660 (E_RNA) where: Base-Base interactions energy: -68.495 where: short stacking energy: -52.513 Base-Backbone interact. energy: -0.009 local terms energy: -114.730844 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -6.055 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -708.448389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.448389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.448389 (E_RNA) where: Base-Base interactions energy: -484.466 where: short stacking energy: -205.028 Base-Backbone interact. energy: -1.023 local terms energy: -222.959911 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -60.967 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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -700.420872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.420872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.420872 (E_RNA) where: Base-Base interactions energy: -463.896 where: short stacking energy: -215.774 Base-Backbone interact. energy: -0.264 local terms energy: -236.261222 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -65.262 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -615.641023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.641023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.641023 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -182.541 Base-Backbone interact. energy: 1.076 local terms energy: -208.835222 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -54.358 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -621.811971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.811971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.811971 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -183.751 Base-Backbone interact. energy: 0.472 local terms energy: -210.823249 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -565.813054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.813054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.813054 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.285 local terms energy: -187.301725 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -515.953069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.953069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.953069 (E_RNA) where: Base-Base interactions energy: -327.769 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.787 local terms energy: -187.396937 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -458.719374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.719374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.719374 (E_RNA) where: Base-Base interactions energy: -291.510 where: short stacking energy: -114.946 Base-Backbone interact. energy: 1.587 local terms energy: -168.796091 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -345.588445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.588445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.588445 (E_RNA) where: Base-Base interactions energy: -209.860 where: short stacking energy: -103.275 Base-Backbone interact. energy: -1.239 local terms energy: -134.490209 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -287.522939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.522939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.522939 (E_RNA) where: Base-Base interactions energy: -140.264 where: short stacking energy: -59.829 Base-Backbone interact. energy: -1.288 local terms energy: -145.971589 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -0.734 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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -181.718292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.718292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.718292 (E_RNA) where: Base-Base interactions energy: -75.247 where: short stacking energy: -44.603 Base-Backbone interact. energy: 3.126 local terms energy: -109.597359 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: 3.937 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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -695.857510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.857510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.857510 (E_RNA) where: Base-Base interactions energy: -465.111 where: short stacking energy: -221.819 Base-Backbone interact. energy: 0.407 local terms energy: -231.153232 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -70.681 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -697.398750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.398750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.398750 (E_RNA) where: Base-Base interactions energy: -454.199 where: short stacking energy: -202.288 Base-Backbone interact. energy: -3.121 local terms energy: -240.078911 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -60.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -646.093149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.093149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.093149 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -190.251 Base-Backbone interact. energy: -0.700 local terms energy: -212.107449 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -60.076 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -600.449659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449659 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.098 local terms energy: -198.286320 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -576.923368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.923368 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.370 local terms energy: -183.083275 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -500.039151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.039151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.039151 (E_RNA) where: Base-Base interactions energy: -346.910 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.109 local terms energy: -153.020387 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -39.324 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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -376.064461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.064461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.064461 (E_RNA) where: Base-Base interactions energy: -219.186 where: short stacking energy: -103.938 Base-Backbone interact. energy: -0.829 local terms energy: -156.049239 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -18.566 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: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -423.905617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.905617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.905617 (E_RNA) where: Base-Base interactions energy: -272.545 where: short stacking energy: -108.895 Base-Backbone interact. energy: -1.048 local terms energy: -150.312657 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -305.644670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.644670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.644670 (E_RNA) where: Base-Base interactions energy: -176.622 where: short stacking energy: -81.451 Base-Backbone interact. energy: 2.742 local terms energy: -131.764890 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -192.129704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.129704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.129704 (E_RNA) where: Base-Base interactions energy: -74.477 where: short stacking energy: -68.381 Base-Backbone interact. energy: -0.002 local terms energy: -117.650147 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: 3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -715.151582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.151582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.151582 (E_RNA) where: Base-Base interactions energy: -481.252 where: short stacking energy: -221.988 Base-Backbone interact. energy: -0.407 local terms energy: -233.492014 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -68.419 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -658.382072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.382072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.382072 (E_RNA) where: Base-Base interactions energy: -448.336 where: short stacking energy: -207.998 Base-Backbone interact. energy: -0.787 local terms energy: -209.258300 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -63.113 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -685.960500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.960500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.960500 (E_RNA) where: Base-Base interactions energy: -469.931 where: short stacking energy: -213.139 Base-Backbone interact. energy: -0.727 local terms energy: -215.301823 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -67.365 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -600.606390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.606390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.606390 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -176.791 Base-Backbone interact. energy: -0.667 local terms energy: -193.664772 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -610.145369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.145369 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -186.468 Base-Backbone interact. energy: -0.691 local terms energy: -178.273260 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -503.827207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.827207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.827207 (E_RNA) where: Base-Base interactions energy: -320.451 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.291 local terms energy: -183.085481 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -368.502111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.502111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.502111 (E_RNA) where: Base-Base interactions energy: -205.602 where: short stacking energy: -118.071 Base-Backbone interact. energy: -1.457 local terms energy: -161.443877 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -421.129686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.129686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.129686 (E_RNA) where: Base-Base interactions energy: -255.749 where: short stacking energy: -103.478 Base-Backbone interact. energy: -0.296 local terms energy: -165.084443 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -314.515702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.515702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.515702 (E_RNA) where: Base-Base interactions energy: -172.627 where: short stacking energy: -82.180 Base-Backbone interact. energy: -0.442 local terms energy: -141.447421 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -192.340426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.340426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.340426 (E_RNA) where: Base-Base interactions energy: -64.583 where: short stacking energy: -61.113 Base-Backbone interact. energy: -0.823 local terms energy: -126.935257 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -7.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -705.126152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.126152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.126152 (E_RNA) where: Base-Base interactions energy: -476.108 where: short stacking energy: -217.341 Base-Backbone interact. energy: -0.733 local terms energy: -228.285260 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -72.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -662.124629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.124629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.124629 (E_RNA) where: Base-Base interactions energy: -456.189 where: short stacking energy: -196.326 Base-Backbone interact. energy: 1.027 local terms energy: -206.962707 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -669.888561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.888561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.888561 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -204.567 Base-Backbone interact. energy: -0.430 local terms energy: -224.605730 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -61.909 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -573.768999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.768999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768999 (E_RNA) where: Base-Base interactions energy: -390.110 where: short stacking energy: -173.121 Base-Backbone interact. energy: -1.053 local terms energy: -182.606067 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -604.297829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.297829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297829 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.801 local terms energy: -207.288794 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -491.324243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.324243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.324243 (E_RNA) where: Base-Base interactions energy: -317.129 where: short stacking energy: -148.852 Base-Backbone interact. energy: 1.007 local terms energy: -175.202386 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -413.630311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.630311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.630311 (E_RNA) where: Base-Base interactions energy: -258.709 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.434 local terms energy: -154.487766 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -356.137670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.137670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.137670 (E_RNA) where: Base-Base interactions energy: -212.532 where: short stacking energy: -117.590 Base-Backbone interact. energy: -1.222 local terms energy: -142.383940 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -346.524610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.524610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.524610 (E_RNA) where: Base-Base interactions energy: -203.757 where: short stacking energy: -93.198 Base-Backbone interact. energy: 0.637 local terms energy: -143.404086 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -195.990799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.990799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.990799 (E_RNA) where: Base-Base interactions energy: -84.352 where: short stacking energy: -68.993 Base-Backbone interact. energy: -0.822 local terms energy: -110.816112 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: 2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -723.769587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.769587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.769587 (E_RNA) where: Base-Base interactions energy: -479.942 where: short stacking energy: -243.844 Base-Backbone interact. energy: -0.685 local terms energy: -243.143131 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -78.708 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -692.396297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.396297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.396297 (E_RNA) where: Base-Base interactions energy: -476.131 where: short stacking energy: -210.503 Base-Backbone interact. energy: 1.877 local terms energy: -218.141984 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -65.826 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -650.234366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.234366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.234366 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -196.784 Base-Backbone interact. energy: -0.093 local terms energy: -229.924993 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -563.990093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.990093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.990093 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -151.571 Base-Backbone interact. energy: -1.031 local terms energy: -184.511072 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -590.938787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.938787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938787 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.604 local terms energy: -206.332628 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -503.951806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.951806 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -156.756 Base-Backbone interact. energy: -1.387 local terms energy: -179.473891 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -394.919361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.919361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.919361 (E_RNA) where: Base-Base interactions energy: -231.702 where: short stacking energy: -112.117 Base-Backbone interact. energy: -0.757 local terms energy: -162.460096 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -397.233292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.233292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.233292 (E_RNA) where: Base-Base interactions energy: -256.396 where: short stacking energy: -111.944 Base-Backbone interact. energy: -2.287 local terms energy: -138.550296 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -343.750221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.750221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.750221 (E_RNA) where: Base-Base interactions energy: -204.253 where: short stacking energy: -103.209 Base-Backbone interact. energy: -0.827 local terms energy: -138.670511 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -181.435933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.435933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.435933 (E_RNA) where: Base-Base interactions energy: -79.803 where: short stacking energy: -59.879 Base-Backbone interact. energy: 1.597 local terms energy: -103.229649 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -709.799208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.799208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.799208 (E_RNA) where: Base-Base interactions energy: -478.996 where: short stacking energy: -231.130 Base-Backbone interact. energy: -0.297 local terms energy: -230.506140 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -27.423 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -688.340699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.340699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.340699 (E_RNA) where: Base-Base interactions energy: -466.936 where: short stacking energy: -210.750 Base-Backbone interact. energy: -1.068 local terms energy: -220.336574 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -651.654794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.654794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.654794 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -190.397 Base-Backbone interact. energy: 3.011 local terms energy: -234.970820 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -68.438 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: 186 Temperature: 1.050000 Total energy: -566.337712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.337712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337712 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -158.069 Base-Backbone interact. energy: 0.270 local terms energy: -195.577741 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -23.960 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -601.556362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.556362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.556362 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -183.191 Base-Backbone interact. energy: -0.272 local terms energy: -197.004736 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -29.394 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: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -493.726579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.726579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.726579 (E_RNA) where: Base-Base interactions energy: -338.819 where: short stacking energy: -144.986 Base-Backbone interact. energy: -1.637 local terms energy: -153.271056 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -423.929274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.929274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.929274 (E_RNA) where: Base-Base interactions energy: -246.028 where: short stacking energy: -109.515 Base-Backbone interact. energy: -1.179 local terms energy: -176.722771 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -376.397909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.397909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.397909 (E_RNA) where: Base-Base interactions energy: -218.627 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.343 local terms energy: -157.427951 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -366.455868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.455868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.455868 (E_RNA) where: Base-Base interactions energy: -222.619 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.617 local terms energy: -143.220183 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -178.384917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.384917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.384917 (E_RNA) where: Base-Base interactions energy: -61.087 where: short stacking energy: -59.286 Base-Backbone interact. energy: -0.824 local terms energy: -116.473611 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: 4.212 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: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -712.813203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.813203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.813203 (E_RNA) where: Base-Base interactions energy: -466.074 where: short stacking energy: -210.932 Base-Backbone interact. energy: -1.118 local terms energy: -245.621639 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -68.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -692.439385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.439385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.439385 (E_RNA) where: Base-Base interactions energy: -480.576 where: short stacking energy: -202.846 Base-Backbone interact. energy: -0.256 local terms energy: -211.607117 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -655.530614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.530614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.530614 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -202.380 Base-Backbone interact. energy: -0.364 local terms energy: -219.117539 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -607.334590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.334590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.334590 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -182.294 Base-Backbone interact. energy: -0.165 local terms energy: -201.412266 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -569.991486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.991486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.991486 (E_RNA) where: Base-Base interactions energy: -376.145 where: short stacking energy: -171.628 Base-Backbone interact. energy: 0.672 local terms energy: -194.519152 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -523.274304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.274304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.274304 (E_RNA) where: Base-Base interactions energy: -344.908 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.107 local terms energy: -178.258985 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -39.476 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -408.824408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.824408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.824408 (E_RNA) where: Base-Base interactions energy: -258.165 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.266 local terms energy: -150.393316 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -369.717694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.717694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.717694 (E_RNA) where: Base-Base interactions energy: -229.548 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.636 local terms energy: -139.533686 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -362.100751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.100751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.100751 (E_RNA) where: Base-Base interactions energy: -217.895 where: short stacking energy: -112.233 Base-Backbone interact. energy: -0.499 local terms energy: -143.707295 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -20.736 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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -190.467057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.467057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.467057 (E_RNA) where: Base-Base interactions energy: -74.317 where: short stacking energy: -71.944 Base-Backbone interact. energy: 0.933 local terms energy: -117.083665 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -698.693509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.693509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.693509 (E_RNA) where: Base-Base interactions energy: -459.499 where: short stacking energy: -218.591 Base-Backbone interact. energy: -0.020 local terms energy: -239.174552 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -70.287 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -697.962973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.962973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.962973 (E_RNA) where: Base-Base interactions energy: -491.969 where: short stacking energy: -208.124 Base-Backbone interact. energy: 0.498 local terms energy: -206.492713 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -62.515 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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -642.341603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.341603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.341603 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -199.157 Base-Backbone interact. energy: -0.293 local terms energy: -204.957718 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -54.771 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -613.934422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.934422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934422 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -192.972 Base-Backbone interact. energy: 0.251 local terms energy: -197.108730 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -55.529 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -573.690883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.690883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.690883 (E_RNA) where: Base-Base interactions energy: -397.131 where: short stacking energy: -182.094 Base-Backbone interact. energy: -0.059 local terms energy: -176.500969 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -39.480 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -515.511004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.511004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.511004 (E_RNA) where: Base-Base interactions energy: -340.360 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.156 local terms energy: -174.995344 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -354.482221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.482221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.482221 (E_RNA) where: Base-Base interactions energy: -206.170 where: short stacking energy: -94.068 Base-Backbone interact. energy: 1.352 local terms energy: -149.663934 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -14.861 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: 188 Temperature: 1.250000 Total energy: -383.443374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.443374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.443374 (E_RNA) where: Base-Base interactions energy: -240.460 where: short stacking energy: -115.432 Base-Backbone interact. energy: 2.034 local terms energy: -145.017634 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -20.566 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: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -344.057865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.057865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.057865 (E_RNA) where: Base-Base interactions energy: -220.311 where: short stacking energy: -108.154 Base-Backbone interact. energy: 1.121 local terms energy: -124.867985 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -181.461018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.461018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.461018 (E_RNA) where: Base-Base interactions energy: -64.463 where: short stacking energy: -57.446 Base-Backbone interact. energy: -1.502 local terms energy: -115.495760 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: 2.143 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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -710.534050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.534050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.534050 (E_RNA) where: Base-Base interactions energy: -475.460 where: short stacking energy: -226.017 Base-Backbone interact. energy: -1.625 local terms energy: -233.448450 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -69.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -696.104213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.104213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.104213 (E_RNA) where: Base-Base interactions energy: -484.219 where: short stacking energy: -199.987 Base-Backbone interact. energy: -0.921 local terms energy: -210.964710 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -654.813819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.813819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.813819 (E_RNA) where: Base-Base interactions energy: -430.567 where: short stacking energy: -200.781 Base-Backbone interact. energy: 0.419 local terms energy: -224.666241 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -636.324775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.324775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.324775 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -186.727 Base-Backbone interact. energy: -0.466 local terms energy: -206.463143 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -55.088 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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -600.433798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.433798 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -161.619 Base-Backbone interact. energy: -1.693 local terms energy: -199.684982 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -505.311537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.311537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.311537 (E_RNA) where: Base-Base interactions energy: -316.153 where: short stacking energy: -148.088 Base-Backbone interact. energy: -1.723 local terms energy: -187.436197 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -42.764 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -366.286528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.286528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.286528 (E_RNA) where: Base-Base interactions energy: -213.879 where: short stacking energy: -112.418 Base-Backbone interact. energy: 2.249 local terms energy: -154.656514 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -17.865 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: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -401.314878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.314878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.314878 (E_RNA) where: Base-Base interactions energy: -240.750 where: short stacking energy: -116.017 Base-Backbone interact. energy: -1.134 local terms energy: -159.431377 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -340.310944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.310944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.310944 (E_RNA) where: Base-Base interactions energy: -195.007 where: short stacking energy: -97.848 Base-Backbone interact. energy: -1.211 local terms energy: -144.092458 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -16.496 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -184.881265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.881265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.881265 (E_RNA) where: Base-Base interactions energy: -71.610 where: short stacking energy: -67.000 Base-Backbone interact. energy: -0.331 local terms energy: -112.940940 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -4.014 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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -704.972186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.972186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.972186 (E_RNA) where: Base-Base interactions energy: -473.877 where: short stacking energy: -227.016 Base-Backbone interact. energy: -0.362 local terms energy: -230.733597 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -71.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -711.617960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.617960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.617960 (E_RNA) where: Base-Base interactions energy: -491.504 where: short stacking energy: -219.649 Base-Backbone interact. energy: -1.346 local terms energy: -218.767274 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -651.238409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.238409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.238409 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -210.748 Base-Backbone interact. energy: -0.010 local terms energy: -217.653937 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -62.766 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: 190 Temperature: 1.050000 Total energy: -638.502143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.502143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.502143 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -192.892 Base-Backbone interact. energy: -0.275 local terms energy: -217.843908 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -582.903112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.903112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903112 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.832 local terms energy: -184.199953 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -528.377924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.377924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.377924 (E_RNA) where: Base-Base interactions energy: -343.783 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.525 local terms energy: -184.069824 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -34.024 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -397.550572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.550572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.550572 (E_RNA) where: Base-Base interactions energy: -234.142 where: short stacking energy: -99.099 Base-Backbone interact. energy: -1.500 local terms energy: -161.908149 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -380.580056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.580056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.580056 (E_RNA) where: Base-Base interactions energy: -237.489 where: short stacking energy: -118.756 Base-Backbone interact. energy: 0.283 local terms energy: -143.373993 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -340.747045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.747045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.747045 (E_RNA) where: Base-Base interactions energy: -214.517 where: short stacking energy: -103.500 Base-Backbone interact. energy: -0.204 local terms energy: -126.026024 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -198.054298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.054298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.054298 (E_RNA) where: Base-Base interactions energy: -92.857 where: short stacking energy: -46.261 Base-Backbone interact. energy: -0.401 local terms energy: -104.796464 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: 7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -698.421618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.421618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.421618 (E_RNA) where: Base-Base interactions energy: -463.498 where: short stacking energy: -215.667 Base-Backbone interact. energy: -0.343 local terms energy: -234.580275 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -709.555060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.555060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.555060 (E_RNA) where: Base-Base interactions energy: -495.437 where: short stacking energy: -204.659 Base-Backbone interact. energy: -0.485 local terms energy: -213.633521 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -30.084 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: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -638.873439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.873439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.873439 (E_RNA) where: Base-Base interactions energy: -439.964 where: short stacking energy: -204.704 Base-Backbone interact. energy: -0.225 local terms energy: -198.683817 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -595.017248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017248 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -181.361 Base-Backbone interact. energy: -0.725 local terms energy: -187.275264 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -588.815523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815523 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -171.201 Base-Backbone interact. energy: 0.188 local terms energy: -197.298805 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -45.378 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -509.365692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.365692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.365692 (E_RNA) where: Base-Base interactions energy: -328.993 where: short stacking energy: -158.043 Base-Backbone interact. energy: 0.777 local terms energy: -181.150252 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -431.464270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.464270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.464270 (E_RNA) where: Base-Base interactions energy: -255.910 where: short stacking energy: -120.914 Base-Backbone interact. energy: -0.934 local terms energy: -174.620531 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -352.621113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.621113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.621113 (E_RNA) where: Base-Base interactions energy: -212.783 where: short stacking energy: -108.397 Base-Backbone interact. energy: 0.954 local terms energy: -140.792726 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -22.464 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: 191 Temperature: 1.300000 Total energy: -383.857822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.857822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.857822 (E_RNA) where: Base-Base interactions energy: -238.911 where: short stacking energy: -108.999 Base-Backbone interact. energy: -1.715 local terms energy: -143.232332 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -19.611 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: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -196.719127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.719127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.719127 (E_RNA) where: Base-Base interactions energy: -63.379 where: short stacking energy: -53.743 Base-Backbone interact. energy: 1.959 local terms energy: -135.299063 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: 0.066 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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -719.695895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.695895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.695895 (E_RNA) where: Base-Base interactions energy: -482.218 where: short stacking energy: -228.020 Base-Backbone interact. energy: -0.789 local terms energy: -236.689822 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -33.733 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -690.735941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.735941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.735941 (E_RNA) where: Base-Base interactions energy: -465.440 where: short stacking energy: -209.281 Base-Backbone interact. energy: -1.383 local terms energy: -223.913051 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -32.424 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: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -622.876867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.876867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.876867 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -195.075 Base-Backbone interact. energy: -1.130 local terms energy: -190.181273 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -612.340379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.340379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.340379 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -188.157 Base-Backbone interact. energy: -0.257 local terms energy: -205.919284 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -63.399 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: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -585.150600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.150600 (E_RNA) where: Base-Base interactions energy: -384.068 where: short stacking energy: -179.751 Base-Backbone interact. energy: -0.201 local terms energy: -200.881038 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -53.987 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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -498.714742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.714742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.714742 (E_RNA) where: Base-Base interactions energy: -329.149 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.621 local terms energy: -168.944868 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -35.933 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -439.632200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.632200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.632200 (E_RNA) where: Base-Base interactions energy: -295.949 where: short stacking energy: -119.909 Base-Backbone interact. energy: 0.411 local terms energy: -144.094036 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -14.404 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -373.789157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.789157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.789157 (E_RNA) where: Base-Base interactions energy: -215.711 where: short stacking energy: -108.890 Base-Backbone interact. energy: 0.828 local terms energy: -158.906035 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -379.139522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.139522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.139522 (E_RNA) where: Base-Base interactions energy: -222.965 where: short stacking energy: -108.221 Base-Backbone interact. energy: -0.247 local terms energy: -155.927573 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -241.744632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.744632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.744632 (E_RNA) where: Base-Base interactions energy: -120.970 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.606 local terms energy: -120.168195 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -11.809 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: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -710.026358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.026358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.026358 (E_RNA) where: Base-Base interactions energy: -469.955 where: short stacking energy: -224.061 Base-Backbone interact. energy: -0.212 local terms energy: -239.858709 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -71.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -680.998552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.998552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.998552 (E_RNA) where: Base-Base interactions energy: -467.749 where: short stacking energy: -201.059 Base-Backbone interact. energy: -0.537 local terms energy: -212.712625 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -61.725 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -618.098579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.098579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.098579 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -182.007 Base-Backbone interact. energy: -2.024 local terms energy: -207.756366 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -53.549 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -614.674772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.674772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.674772 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -194.898 Base-Backbone interact. energy: -0.413 local terms energy: -200.127724 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -61.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -592.535581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.535581 (E_RNA) where: Base-Base interactions energy: -394.291 where: short stacking energy: -179.163 Base-Backbone interact. energy: -0.651 local terms energy: -197.593642 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -526.095813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.095813 (E_RNA) where: Base-Base interactions energy: -352.298 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.819 local terms energy: -172.979123 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -420.571588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.571588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.571588 (E_RNA) where: Base-Base interactions energy: -293.070 where: short stacking energy: -117.299 Base-Backbone interact. energy: -1.135 local terms energy: -126.366634 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -395.536371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.536371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.536371 (E_RNA) where: Base-Base interactions energy: -247.994 where: short stacking energy: -113.193 Base-Backbone interact. energy: -0.659 local terms energy: -146.883283 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -29.188 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -342.868920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.868920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.868920 (E_RNA) where: Base-Base interactions energy: -207.362 where: short stacking energy: -91.101 Base-Backbone interact. energy: -0.683 local terms energy: -134.823367 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -8.863 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -225.338194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.338194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.338194 (E_RNA) where: Base-Base interactions energy: -113.128 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.366 local terms energy: -111.844737 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -700.681830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.681830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.681830 (E_RNA) where: Base-Base interactions energy: -473.199 where: short stacking energy: -218.177 Base-Backbone interact. energy: -0.128 local terms energy: -227.355449 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -697.175150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.175150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.175150 (E_RNA) where: Base-Base interactions energy: -478.908 where: short stacking energy: -222.408 Base-Backbone interact. energy: -0.715 local terms energy: -217.552719 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -60.263 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -630.597998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.597998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.597998 (E_RNA) where: Base-Base interactions energy: -436.161 where: short stacking energy: -184.375 Base-Backbone interact. energy: -0.712 local terms energy: -193.725063 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -45.552 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: 194 Temperature: 1.050000 Total energy: -622.781376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.781376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.781376 (E_RNA) where: Base-Base interactions energy: -401.294 where: short stacking energy: -187.255 Base-Backbone interact. energy: -0.540 local terms energy: -220.947745 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -59.071 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -578.686622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.686622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.686622 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.381 local terms energy: -199.064207 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.956 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: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -519.220222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.220222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.220222 (E_RNA) where: Base-Base interactions energy: -350.629 where: short stacking energy: -160.437 Base-Backbone interact. energy: 4.273 local terms energy: -172.863798 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -40.326 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: 194 Temperature: 1.200000 Total energy: -430.638750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.638750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.638750 (E_RNA) where: Base-Base interactions energy: -281.061 where: short stacking energy: -133.797 Base-Backbone interact. energy: 1.114 local terms energy: -150.692486 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -351.553164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.553164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.553164 (E_RNA) where: Base-Base interactions energy: -221.255 where: short stacking energy: -113.809 Base-Backbone interact. energy: 1.299 local terms energy: -131.596324 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -367.693235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.693235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.693235 (E_RNA) where: Base-Base interactions energy: -232.777 where: short stacking energy: -114.967 Base-Backbone interact. energy: -0.994 local terms energy: -133.922195 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -22.072 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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -179.011116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.011116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.011116 (E_RNA) where: Base-Base interactions energy: -66.148 where: short stacking energy: -65.979 Base-Backbone interact. energy: -0.667 local terms energy: -112.196250 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -1.285 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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -714.233421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.233421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.233421 (E_RNA) where: Base-Base interactions energy: -475.588 where: short stacking energy: -219.699 Base-Backbone interact. energy: -0.620 local terms energy: -238.024669 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -40.941 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -699.860834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.860834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.860834 (E_RNA) where: Base-Base interactions energy: -485.085 where: short stacking energy: -211.597 Base-Backbone interact. energy: -0.471 local terms energy: -214.305422 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -59.078 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -632.138861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.138861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.138861 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -187.061 Base-Backbone interact. energy: -0.973 local terms energy: -200.224535 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -26.531 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: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -613.636664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.636664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.636664 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -184.625 Base-Backbone interact. energy: -0.729 local terms energy: -207.960906 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -612.432011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.432011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.432011 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -182.764 Base-Backbone interact. energy: -1.189 local terms energy: -191.754312 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -55.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -539.814944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814944 (E_RNA) where: Base-Base interactions energy: -333.137 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.088 local terms energy: -206.589503 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -51.449 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -430.849460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.849460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.849460 (E_RNA) where: Base-Base interactions energy: -277.651 where: short stacking energy: -122.695 Base-Backbone interact. energy: -0.209 local terms energy: -152.989836 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -407.462886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.462886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.462886 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -119.774 Base-Backbone interact. energy: 0.766 local terms energy: -146.049015 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -322.404233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.404233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.404233 (E_RNA) where: Base-Base interactions energy: -199.428 where: short stacking energy: -93.188 Base-Backbone interact. energy: 0.066 local terms energy: -123.042699 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -190.873886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.873886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.873886 (E_RNA) where: Base-Base interactions energy: -66.918 where: short stacking energy: -54.590 Base-Backbone interact. energy: -0.201 local terms energy: -123.754524 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: 2.298 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -718.288967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.288967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.288967 (E_RNA) where: Base-Base interactions energy: -501.993 where: short stacking energy: -205.870 Base-Backbone interact. energy: -0.982 local terms energy: -215.313290 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -61.990 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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -692.549545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.549545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.549545 (E_RNA) where: Base-Base interactions energy: -448.539 where: short stacking energy: -215.550 Base-Backbone interact. energy: -0.075 local terms energy: -243.936142 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -654.261527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.261527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.261527 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -215.580 Base-Backbone interact. energy: -0.726 local terms energy: -208.669875 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -607.616686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.616686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.616686 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -184.209 Base-Backbone interact. energy: -0.393 local terms energy: -191.683087 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -598.553902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.553902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553902 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -179.693 Base-Backbone interact. energy: -0.768 local terms energy: -203.138804 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -524.354891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.354891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.354891 (E_RNA) where: Base-Base interactions energy: -338.250 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.300 local terms energy: -185.804708 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -421.526135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.526135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.526135 (E_RNA) where: Base-Base interactions energy: -284.923 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.553 local terms energy: -136.050553 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -18.855 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -358.919496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.919496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.919496 (E_RNA) where: Base-Base interactions energy: -212.066 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.696 local terms energy: -146.157086 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -261.579173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.579173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.579173 (E_RNA) where: Base-Base interactions energy: -124.840 where: short stacking energy: -77.734 Base-Backbone interact. energy: -0.602 local terms energy: -136.137134 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -189.319650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.319650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.319650 (E_RNA) where: Base-Base interactions energy: -74.358 where: short stacking energy: -56.765 Base-Backbone interact. energy: 0.252 local terms energy: -115.213777 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -712.776409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.776409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.776409 (E_RNA) where: Base-Base interactions energy: -478.476 where: short stacking energy: -213.334 Base-Backbone interact. energy: -1.015 local terms energy: -233.285259 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -62.331 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -688.673392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.673392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.673392 (E_RNA) where: Base-Base interactions energy: -462.285 where: short stacking energy: -221.578 Base-Backbone interact. energy: -1.240 local terms energy: -225.148270 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -70.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -646.716181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.716181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.716181 (E_RNA) where: Base-Base interactions energy: -446.536 where: short stacking energy: -204.970 Base-Backbone interact. energy: 0.658 local terms energy: -200.838462 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -26.469 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -645.768378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.768378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.768378 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -199.255 Base-Backbone interact. energy: -0.033 local terms energy: -199.959876 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -29.072 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -589.762457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.762457 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -179.362 Base-Backbone interact. energy: -0.406 local terms energy: -185.032227 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -536.362137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.362137 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -166.083 Base-Backbone interact. energy: 0.230 local terms energy: -162.378206 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -453.769371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.769371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.769371 (E_RNA) where: Base-Base interactions energy: -297.890 where: short stacking energy: -128.329 Base-Backbone interact. energy: 2.903 local terms energy: -158.782183 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -25.705 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: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -343.669854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.669854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.669854 (E_RNA) where: Base-Base interactions energy: -191.620 where: short stacking energy: -102.843 Base-Backbone interact. energy: -0.702 local terms energy: -151.348068 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -249.138762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.138762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.138762 (E_RNA) where: Base-Base interactions energy: -126.045 where: short stacking energy: -75.714 Base-Backbone interact. energy: 0.414 local terms energy: -123.507770 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -5.644 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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -206.051987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.051987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.051987 (E_RNA) where: Base-Base interactions energy: -95.378 where: short stacking energy: -49.318 Base-Backbone interact. energy: -1.923 local terms energy: -108.750488 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -1.533 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -725.127152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.127152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.127152 (E_RNA) where: Base-Base interactions energy: -499.156 where: short stacking energy: -218.343 Base-Backbone interact. energy: -0.717 local terms energy: -225.253721 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -57.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -690.725650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.725650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.725650 (E_RNA) where: Base-Base interactions energy: -468.147 where: short stacking energy: -221.121 Base-Backbone interact. energy: -0.633 local terms energy: -221.946004 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -73.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -639.869556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.869556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.869556 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -193.143 Base-Backbone interact. energy: 1.400 local terms energy: -204.248865 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -25.266 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -630.591506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.591506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.591506 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -195.052 Base-Backbone interact. energy: -0.333 local terms energy: -190.691059 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -54.222 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -586.915717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.915717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.915717 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.704 local terms energy: -192.308378 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -523.610601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.610601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.610601 (E_RNA) where: Base-Base interactions energy: -350.431 where: short stacking energy: -167.124 Base-Backbone interact. energy: -1.152 local terms energy: -172.027075 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -441.661064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.661064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.661064 (E_RNA) where: Base-Base interactions energy: -279.265 where: short stacking energy: -134.491 Base-Backbone interact. energy: -0.873 local terms energy: -161.522563 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -346.286742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.286742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.286742 (E_RNA) where: Base-Base interactions energy: -198.856 where: short stacking energy: -93.887 Base-Backbone interact. energy: 0.002 local terms energy: -147.433159 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -197.789296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.789296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.789296 (E_RNA) where: Base-Base interactions energy: -71.787 where: short stacking energy: -63.753 Base-Backbone interact. energy: 0.022 local terms energy: -126.023960 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: 4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -207.918205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.918205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.918205 (E_RNA) where: Base-Base interactions energy: -87.989 where: short stacking energy: -65.034 Base-Backbone interact. energy: -0.613 local terms energy: -119.315654 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -718.730095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.730095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.730095 (E_RNA) where: Base-Base interactions energy: -489.075 where: short stacking energy: -222.326 Base-Backbone interact. energy: -1.448 local terms energy: -228.206813 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -61.160 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -665.332120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.332120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.332120 (E_RNA) where: Base-Base interactions energy: -456.550 where: short stacking energy: -199.464 Base-Backbone interact. energy: -0.901 local terms energy: -207.881282 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -55.655 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: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -684.153143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.153143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.153143 (E_RNA) where: Base-Base interactions energy: -458.112 where: short stacking energy: -214.840 Base-Backbone interact. energy: -2.411 local terms energy: -223.629997 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -639.831719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.831719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.831719 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -203.054 Base-Backbone interact. energy: -0.152 local terms energy: -214.338329 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -583.410980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.410980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.410980 (E_RNA) where: Base-Base interactions energy: -383.862 where: short stacking energy: -169.998 Base-Backbone interact. energy: 0.621 local terms energy: -200.170410 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -534.805524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.805524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.805524 (E_RNA) where: Base-Base interactions energy: -344.731 where: short stacking energy: -173.969 Base-Backbone interact. energy: -1.984 local terms energy: -188.090250 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -451.672458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.672458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.672458 (E_RNA) where: Base-Base interactions energy: -287.216 where: short stacking energy: -120.022 Base-Backbone interact. energy: -1.035 local terms energy: -163.421635 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -25.564 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -364.898477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.898477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.898477 (E_RNA) where: Base-Base interactions energy: -207.874 where: short stacking energy: -117.905 Base-Backbone interact. energy: 1.077 local terms energy: -158.101606 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -201.749170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.749170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.749170 (E_RNA) where: Base-Base interactions energy: -72.279 where: short stacking energy: -70.676 Base-Backbone interact. energy: 0.795 local terms energy: -130.265538 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -5.952 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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -179.908753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.908753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.908753 (E_RNA) where: Base-Base interactions energy: -50.980 where: short stacking energy: -50.733 Base-Backbone interact. energy: -0.484 local terms energy: -128.444363 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -713.449069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.449069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.449069 (E_RNA) where: Base-Base interactions energy: -497.674 where: short stacking energy: -214.454 Base-Backbone interact. energy: -1.521 local terms energy: -214.253788 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -55.686 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -674.662360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.662360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.662360 (E_RNA) where: Base-Base interactions energy: -453.914 where: short stacking energy: -198.873 Base-Backbone interact. energy: -0.143 local terms energy: -220.605326 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -58.980 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: 200 Temperature: 1.000000 Total energy: -659.804262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.804262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.804262 (E_RNA) where: Base-Base interactions energy: -463.214 where: short stacking energy: -212.106 Base-Backbone interact. energy: -0.176 local terms energy: -196.414288 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -60.710 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -657.680606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.680606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.680606 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -201.308 Base-Backbone interact. energy: -0.185 local terms energy: -220.697042 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -586.791189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.791189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791189 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.183 local terms energy: -184.874905 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -548.943272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.943272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.943272 (E_RNA) where: Base-Base interactions energy: -363.143 where: short stacking energy: -177.702 Base-Backbone interact. energy: -1.228 local terms energy: -184.572148 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -453.964390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.964390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.964390 (E_RNA) where: Base-Base interactions energy: -321.419 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.393 local terms energy: -132.152336 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -380.673762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.673762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.673762 (E_RNA) where: Base-Base interactions energy: -219.500 where: short stacking energy: -107.144 Base-Backbone interact. energy: 0.060 local terms energy: -161.233256 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -195.444085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.444085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.444085 (E_RNA) where: Base-Base interactions energy: -77.655 where: short stacking energy: -73.784 Base-Backbone interact. energy: 0.399 local terms energy: -118.188263 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: 5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -197.488972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.488972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.488972 (E_RNA) where: Base-Base interactions energy: -69.836 where: short stacking energy: -53.472 Base-Backbone interact. energy: 3.309 local terms energy: -130.961104 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -704.691595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.691595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.691595 (E_RNA) where: Base-Base interactions energy: -475.208 where: short stacking energy: -206.591 Base-Backbone interact. energy: -1.637 local terms energy: -227.847070 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -670.332527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.332527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.332527 (E_RNA) where: Base-Base interactions energy: -445.862 where: short stacking energy: -195.068 Base-Backbone interact. energy: -0.268 local terms energy: -224.202110 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -655.731063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.731063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.731063 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -199.102 Base-Backbone interact. energy: 0.160 local terms energy: -220.929236 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -28.968 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -652.258405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.258405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.258405 (E_RNA) where: Base-Base interactions energy: -443.492 where: short stacking energy: -199.919 Base-Backbone interact. energy: -1.398 local terms energy: -207.368587 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -599.628226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.628226 (E_RNA) where: Base-Base interactions energy: -402.047 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.214 local terms energy: -197.366357 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -599.814677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.814677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814677 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -184.190 Base-Backbone interact. energy: -0.463 local terms energy: -184.151128 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.919 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -434.784734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.784734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.784734 (E_RNA) where: Base-Base interactions energy: -274.401 where: short stacking energy: -129.692 Base-Backbone interact. energy: -0.634 local terms energy: -159.749311 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -32.339 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -362.819817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.819817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.819817 (E_RNA) where: Base-Base interactions energy: -198.953 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.450 local terms energy: -163.417171 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -205.024577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.024577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.024577 (E_RNA) where: Base-Base interactions energy: -81.610 where: short stacking energy: -71.132 Base-Backbone interact. energy: -1.086 local terms energy: -122.328912 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -195.864983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.864983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.864983 (E_RNA) where: Base-Base interactions energy: -90.227 where: short stacking energy: -67.412 Base-Backbone interact. energy: -1.023 local terms energy: -104.614420 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: 1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -703.831606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.831606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.831606 (E_RNA) where: Base-Base interactions energy: -481.358 where: short stacking energy: -223.611 Base-Backbone interact. energy: -0.171 local terms energy: -222.302622 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -674.247912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.247912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.247912 (E_RNA) where: Base-Base interactions energy: -463.980 where: short stacking energy: -205.564 Base-Backbone interact. energy: -0.653 local terms energy: -209.614734 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -56.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -669.508968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.508968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.508968 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -207.725 Base-Backbone interact. energy: -0.651 local terms energy: -224.681844 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -70.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -627.191523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.191523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.191523 (E_RNA) where: Base-Base interactions energy: -416.401 where: short stacking energy: -194.442 Base-Backbone interact. energy: -0.633 local terms energy: -210.157680 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -617.545988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.545988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.545988 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -181.478 Base-Backbone interact. energy: -1.108 local terms energy: -197.649296 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -569.286032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.286032 (E_RNA) where: Base-Base interactions energy: -381.019 where: short stacking energy: -156.103 Base-Backbone interact. energy: -1.016 local terms energy: -187.250843 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -386.629007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.629007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.629007 (E_RNA) where: Base-Base interactions energy: -232.391 where: short stacking energy: -123.434 Base-Backbone interact. energy: -1.114 local terms energy: -153.124777 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -383.481705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.481705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.481705 (E_RNA) where: Base-Base interactions energy: -241.381 where: short stacking energy: -111.703 Base-Backbone interact. energy: 0.200 local terms energy: -142.300924 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -195.617896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.617896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.617896 (E_RNA) where: Base-Base interactions energy: -65.061 where: short stacking energy: -60.813 Base-Backbone interact. energy: -1.315 local terms energy: -129.242561 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: 1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -171.578932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.578932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.578932 (E_RNA) where: Base-Base interactions energy: -50.456 where: short stacking energy: -47.887 Base-Backbone interact. energy: 0.608 local terms energy: -121.730562 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -698.808311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.808311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.808311 (E_RNA) where: Base-Base interactions energy: -459.637 where: short stacking energy: -202.797 Base-Backbone interact. energy: -1.095 local terms energy: -238.076805 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -59.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -684.700464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.700464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.700464 (E_RNA) where: Base-Base interactions energy: -458.351 where: short stacking energy: -225.432 Base-Backbone interact. energy: -0.008 local terms energy: -226.341338 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -32.549 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: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -657.255473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.255473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.255473 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -197.172 Base-Backbone interact. energy: -1.034 local terms energy: -219.745731 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -626.339613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.339613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.339613 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -205.241 Base-Backbone interact. energy: -0.204 local terms energy: -200.467393 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -65.504 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -606.383137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383137 (E_RNA) where: Base-Base interactions energy: -413.060 where: short stacking energy: -182.294 Base-Backbone interact. energy: -0.850 local terms energy: -192.472797 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -49.153 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -579.729587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729587 (E_RNA) where: Base-Base interactions energy: -389.249 where: short stacking energy: -164.114 Base-Backbone interact. energy: 0.285 local terms energy: -190.765436 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -51.732 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -378.453813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.453813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.453813 (E_RNA) where: Base-Base interactions energy: -238.858 where: short stacking energy: -113.101 Base-Backbone interact. energy: 0.074 local terms energy: -139.669586 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -413.812009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.812009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.812009 (E_RNA) where: Base-Base interactions energy: -246.296 where: short stacking energy: -128.881 Base-Backbone interact. energy: -1.076 local terms energy: -166.440209 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -261.039110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.039110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.039110 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -86.951 Base-Backbone interact. energy: -0.531 local terms energy: -129.889342 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -0.805 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: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -180.859221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.859221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.859221 (E_RNA) where: Base-Base interactions energy: -61.219 where: short stacking energy: -45.627 Base-Backbone interact. energy: -1.688 local terms energy: -117.952736 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: 10.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -717.942128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.942128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.942128 (E_RNA) where: Base-Base interactions energy: -479.443 where: short stacking energy: -234.928 Base-Backbone interact. energy: -0.788 local terms energy: -237.711389 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -694.596371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.596371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.596371 (E_RNA) where: Base-Base interactions energy: -476.296 where: short stacking energy: -196.954 Base-Backbone interact. energy: -0.631 local terms energy: -217.669524 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -60.284 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -648.315446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.315446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.315446 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -200.821 Base-Backbone interact. energy: -0.495 local terms energy: -225.658186 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -643.805344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.805344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.805344 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -188.568 Base-Backbone interact. energy: -0.440 local terms energy: -207.001033 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -600.952078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.952078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.952078 (E_RNA) where: Base-Base interactions energy: -393.764 where: short stacking energy: -177.923 Base-Backbone interact. energy: -0.612 local terms energy: -206.576403 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -29.237 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -529.236028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.236028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.236028 (E_RNA) where: Base-Base interactions energy: -349.681 where: short stacking energy: -141.026 Base-Backbone interact. energy: -1.029 local terms energy: -178.526260 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -427.522309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.522309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.522309 (E_RNA) where: Base-Base interactions energy: -255.651 where: short stacking energy: -137.890 Base-Backbone interact. energy: 0.242 local terms energy: -172.113571 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -370.532178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.532178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.532178 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -112.390 Base-Backbone interact. energy: 0.416 local terms energy: -141.385458 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -13.501 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: 204 Temperature: 1.300000 Total energy: -294.388847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.388847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.388847 (E_RNA) where: Base-Base interactions energy: -159.125 where: short stacking energy: -85.459 Base-Backbone interact. energy: 0.102 local terms energy: -135.365710 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -201.107143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.107143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.107143 (E_RNA) where: Base-Base interactions energy: -95.368 where: short stacking energy: -55.282 Base-Backbone interact. energy: 0.217 local terms energy: -105.955472 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: 1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -694.557085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.557085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.557085 (E_RNA) where: Base-Base interactions energy: -457.670 where: short stacking energy: -217.710 Base-Backbone interact. energy: -0.138 local terms energy: -236.749625 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -69.080 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -687.121743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.121743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.121743 (E_RNA) where: Base-Base interactions energy: -476.699 where: short stacking energy: -208.506 Base-Backbone interact. energy: -0.229 local terms energy: -210.193745 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -639.467192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.467192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.467192 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -195.395 Base-Backbone interact. energy: -0.406 local terms energy: -208.513216 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -611.479586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.479586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.479586 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -189.666 Base-Backbone interact. energy: -0.452 local terms energy: -198.453778 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -611.683013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.683013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683013 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -189.906 Base-Backbone interact. energy: -0.078 local terms energy: -193.646274 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -25.687 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: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -545.361182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.361182 (E_RNA) where: Base-Base interactions energy: -359.623 where: short stacking energy: -155.023 Base-Backbone interact. energy: -1.408 local terms energy: -184.329720 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -31.124 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -453.625366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.625366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.625366 (E_RNA) where: Base-Base interactions energy: -286.471 where: short stacking energy: -147.276 Base-Backbone interact. energy: 0.162 local terms energy: -167.315665 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -375.723497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.723497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.723497 (E_RNA) where: Base-Base interactions energy: -218.597 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.182 local terms energy: -156.944436 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -31.618 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: 205 Temperature: 1.300000 Total energy: -274.636062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.636062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.636062 (E_RNA) where: Base-Base interactions energy: -131.590 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.888 local terms energy: -142.158075 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -210.034323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.034323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.034323 (E_RNA) where: Base-Base interactions energy: -69.254 where: short stacking energy: -61.425 Base-Backbone interact. energy: -0.457 local terms energy: -140.323356 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -12.796 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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -716.347463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.347463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.347463 (E_RNA) where: Base-Base interactions energy: -493.612 where: short stacking energy: -217.124 Base-Backbone interact. energy: -1.005 local terms energy: -221.731121 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -60.576 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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -686.098667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.098667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.098667 (E_RNA) where: Base-Base interactions energy: -460.640 where: short stacking energy: -218.159 Base-Backbone interact. energy: -1.339 local terms energy: -224.119074 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -70.863 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -644.817669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.817669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.817669 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -197.015 Base-Backbone interact. energy: 1.049 local terms energy: -222.255935 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -61.895 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -637.650847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.650847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.650847 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -197.627 Base-Backbone interact. energy: -0.170 local terms energy: -203.197614 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -622.190975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.190975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.190975 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -182.548 Base-Backbone interact. energy: -0.023 local terms energy: -208.162196 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -547.102755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.102755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.102755 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -158.836 Base-Backbone interact. energy: -1.900 local terms energy: -182.933297 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -470.474928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.474928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.474928 (E_RNA) where: Base-Base interactions energy: -305.309 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.223 local terms energy: -164.942907 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -364.833906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.833906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.833906 (E_RNA) where: Base-Base interactions energy: -217.175 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.673 local terms energy: -146.986100 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -209.976410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.976410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.976410 (E_RNA) where: Base-Base interactions energy: -89.784 where: short stacking energy: -78.862 Base-Backbone interact. energy: -0.493 local terms energy: -119.699312 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: 1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -253.091224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.091224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.091224 (E_RNA) where: Base-Base interactions energy: -117.928 where: short stacking energy: -73.325 Base-Backbone interact. energy: -1.318 local terms energy: -133.845432 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -10.022 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -708.997078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.997078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.997078 (E_RNA) where: Base-Base interactions energy: -484.754 where: short stacking energy: -212.714 Base-Backbone interact. energy: -0.565 local terms energy: -223.678442 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -34.628 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: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -696.665198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.665198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.665198 (E_RNA) where: Base-Base interactions energy: -467.717 where: short stacking energy: -206.282 Base-Backbone interact. energy: -0.406 local terms energy: -228.542327 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -646.477465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.477465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.477465 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -205.151 Base-Backbone interact. energy: -0.730 local terms energy: -217.494928 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -620.322925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.322925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.322925 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -177.589 Base-Backbone interact. energy: -1.597 local terms energy: -207.832587 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -593.801435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.801435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.801435 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -179.265 Base-Backbone interact. energy: 0.083 local terms energy: -183.386473 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -561.883023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.883023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883023 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -169.818 Base-Backbone interact. energy: -1.448 local terms energy: -175.666705 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -486.929170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.929170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.929170 (E_RNA) where: Base-Base interactions energy: -323.735 where: short stacking energy: -130.581 Base-Backbone interact. energy: 1.098 local terms energy: -164.292257 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -349.386191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.386191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.386191 (E_RNA) where: Base-Base interactions energy: -202.856 where: short stacking energy: -106.753 Base-Backbone interact. energy: -0.479 local terms energy: -146.051441 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -210.110899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.110899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.110899 (E_RNA) where: Base-Base interactions energy: -84.191 where: short stacking energy: -69.917 Base-Backbone interact. energy: -0.881 local terms energy: -125.038967 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -6.741 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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -268.078080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.078080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.078080 (E_RNA) where: Base-Base interactions energy: -138.769 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.974 local terms energy: -128.335380 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -722.114771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.114771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.114771 (E_RNA) where: Base-Base interactions energy: -499.982 where: short stacking energy: -219.209 Base-Backbone interact. energy: -1.410 local terms energy: -220.722733 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -695.834794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.834794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.834794 (E_RNA) where: Base-Base interactions energy: -485.941 where: short stacking energy: -214.653 Base-Backbone interact. energy: -1.167 local terms energy: -208.726586 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -632.589026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.589026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.589026 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -189.926 Base-Backbone interact. energy: -0.705 local terms energy: -193.236238 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -53.095 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -634.345571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.345571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.345571 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -192.949 Base-Backbone interact. energy: -0.032 local terms energy: -210.770231 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -58.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -570.231206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231206 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.927 local terms energy: -184.395451 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -572.464054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.464054 (E_RNA) where: Base-Base interactions energy: -370.210 where: short stacking energy: -180.564 Base-Backbone interact. energy: -0.442 local terms energy: -201.811770 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -492.524561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.524561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.524561 (E_RNA) where: Base-Base interactions energy: -314.886 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.368 local terms energy: -177.271073 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -41.786 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -348.266016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.266016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.266016 (E_RNA) where: Base-Base interactions energy: -200.703 where: short stacking energy: -99.925 Base-Backbone interact. energy: -1.391 local terms energy: -146.172444 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -273.689206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.689206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.689206 (E_RNA) where: Base-Base interactions energy: -134.688 where: short stacking energy: -91.323 Base-Backbone interact. energy: 2.846 local terms energy: -141.846620 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -191.105458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.105458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.105458 (E_RNA) where: Base-Base interactions energy: -75.601 where: short stacking energy: -68.156 Base-Backbone interact. energy: -1.844 local terms energy: -113.660198 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: 2.462 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -722.238110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.238110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.238110 (E_RNA) where: Base-Base interactions energy: -497.007 where: short stacking energy: -209.941 Base-Backbone interact. energy: -1.345 local terms energy: -223.886732 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -672.786129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.786129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.786129 (E_RNA) where: Base-Base interactions energy: -464.422 where: short stacking energy: -209.211 Base-Backbone interact. energy: -1.413 local terms energy: -206.950957 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -57.703 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: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -682.705463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.705463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.705463 (E_RNA) where: Base-Base interactions energy: -458.169 where: short stacking energy: -211.040 Base-Backbone interact. energy: -1.021 local terms energy: -223.515514 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -32.438 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: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -633.892298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.892298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.892298 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -206.612 Base-Backbone interact. energy: -0.121 local terms energy: -200.656595 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -63.200 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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -581.436750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.436750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436750 (E_RNA) where: Base-Base interactions energy: -390.320 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.482 local terms energy: -190.634399 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -552.495076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.495076 (E_RNA) where: Base-Base interactions energy: -380.656 where: short stacking energy: -167.568 Base-Backbone interact. energy: 1.674 local terms energy: -173.513758 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -463.235354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.235354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.235354 (E_RNA) where: Base-Base interactions energy: -302.624 where: short stacking energy: -136.790 Base-Backbone interact. energy: 0.382 local terms energy: -160.992740 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -341.221503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.221503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.221503 (E_RNA) where: Base-Base interactions energy: -196.164 where: short stacking energy: -97.749 Base-Backbone interact. energy: -1.615 local terms energy: -143.441808 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -263.859188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.859188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.859188 (E_RNA) where: Base-Base interactions energy: -126.461 where: short stacking energy: -76.539 Base-Backbone interact. energy: 0.258 local terms energy: -137.656099 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -186.749330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.749330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.749330 (E_RNA) where: Base-Base interactions energy: -82.202 where: short stacking energy: -45.824 Base-Backbone interact. energy: -1.052 local terms energy: -103.495273 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: 2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -717.341604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.341604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.341604 (E_RNA) where: Base-Base interactions energy: -483.756 where: short stacking energy: -193.718 Base-Backbone interact. energy: 1.143 local terms energy: -234.728166 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -56.558 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -653.138155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.138155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.138155 (E_RNA) where: Base-Base interactions energy: -451.358 where: short stacking energy: -187.485 Base-Backbone interact. energy: -0.215 local terms energy: -201.565355 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -26.012 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -672.014852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.014852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.014852 (E_RNA) where: Base-Base interactions energy: -456.773 where: short stacking energy: -214.599 Base-Backbone interact. energy: -0.181 local terms energy: -215.060289 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -64.349 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -629.331178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.331178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.331178 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -177.820 Base-Backbone interact. energy: -0.358 local terms energy: -212.283668 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -56.820 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -576.873469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.873469 (E_RNA) where: Base-Base interactions energy: -380.874 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.706 local terms energy: -195.293678 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -571.217187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.217187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217187 (E_RNA) where: Base-Base interactions energy: -373.967 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.357 local terms energy: -196.892994 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -49.429 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -464.027936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.027936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.027936 (E_RNA) where: Base-Base interactions energy: -286.850 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.378 local terms energy: -176.799394 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -363.179240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.179240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.179240 (E_RNA) where: Base-Base interactions energy: -224.763 where: short stacking energy: -115.421 Base-Backbone interact. energy: 1.264 local terms energy: -139.679995 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -296.398893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.398893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.398893 (E_RNA) where: Base-Base interactions energy: -146.222 where: short stacking energy: -73.692 Base-Backbone interact. energy: -0.956 local terms energy: -149.221228 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -180.516654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.516654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.516654 (E_RNA) where: Base-Base interactions energy: -67.863 where: short stacking energy: -54.168 Base-Backbone interact. energy: -0.362 local terms energy: -112.291437 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: 3.949 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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -715.618563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.618563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.618563 (E_RNA) where: Base-Base interactions energy: -490.207 where: short stacking energy: -203.146 Base-Backbone interact. energy: -0.366 local terms energy: -225.046073 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -61.880 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -664.829594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.829594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.829594 (E_RNA) where: Base-Base interactions energy: -455.520 where: short stacking energy: -202.726 Base-Backbone interact. energy: 2.000 local terms energy: -211.309973 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -672.062271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.062271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.062271 (E_RNA) where: Base-Base interactions energy: -448.494 where: short stacking energy: -200.533 Base-Backbone interact. energy: -0.659 local terms energy: -222.909168 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -69.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -577.258464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.258464 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.443 local terms energy: -198.471409 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -30.926 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -611.204729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.204729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204729 (E_RNA) where: Base-Base interactions energy: -412.819 where: short stacking energy: -189.085 Base-Backbone interact. energy: 3.839 local terms energy: -202.224363 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -24.847 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: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -570.982721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.982721 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -176.709 Base-Backbone interact. energy: 0.189 local terms energy: -173.211136 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -513.635266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.635266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.635266 (E_RNA) where: Base-Base interactions energy: -327.990 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.587 local terms energy: -185.058218 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -361.145496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.145496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.145496 (E_RNA) where: Base-Base interactions energy: -215.956 where: short stacking energy: -117.681 Base-Backbone interact. energy: -0.733 local terms energy: -144.456370 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -234.293384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.293384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.293384 (E_RNA) where: Base-Base interactions energy: -85.942 where: short stacking energy: -67.321 Base-Backbone interact. energy: -0.395 local terms energy: -147.956418 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -193.111737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.111737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.111737 (E_RNA) where: Base-Base interactions energy: -53.669 where: short stacking energy: -50.515 Base-Backbone interact. energy: -0.599 local terms energy: -138.843721 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: 0.412 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -716.559390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.559390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.559390 (E_RNA) where: Base-Base interactions energy: -485.908 where: short stacking energy: -214.252 Base-Backbone interact. energy: -1.040 local terms energy: -229.610825 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -65.272 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -676.407042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.407042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.407042 (E_RNA) where: Base-Base interactions energy: -463.742 where: short stacking energy: -209.328 Base-Backbone interact. energy: -0.227 local terms energy: -212.437633 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -658.514897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.514897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.514897 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -201.365 Base-Backbone interact. energy: -0.407 local terms energy: -213.393058 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -58.223 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: 212 Temperature: 1.050000 Total energy: -597.229009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.229009 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -178.089 Base-Backbone interact. energy: -0.296 local terms energy: -196.710641 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -603.926512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.926512 (E_RNA) where: Base-Base interactions energy: -408.648 where: short stacking energy: -192.182 Base-Backbone interact. energy: -0.369 local terms energy: -194.909058 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -54.736 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -553.315130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.315130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315130 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -150.511 Base-Backbone interact. energy: -1.395 local terms energy: -179.059399 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -507.544050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.544050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.544050 (E_RNA) where: Base-Base interactions energy: -341.869 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.490 local terms energy: -165.184301 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -386.313652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.313652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.313652 (E_RNA) where: Base-Base interactions energy: -234.914 where: short stacking energy: -114.456 Base-Backbone interact. energy: -0.730 local terms energy: -150.669986 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -178.301164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.301164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.301164 (E_RNA) where: Base-Base interactions energy: -61.432 where: short stacking energy: -45.669 Base-Backbone interact. energy: -0.703 local terms energy: -116.165521 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -194.418232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.418232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.418232 (E_RNA) where: Base-Base interactions energy: -75.628 where: short stacking energy: -63.595 Base-Backbone interact. energy: -1.268 local terms energy: -117.521820 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -6.771 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: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -711.891338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.891338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.891338 (E_RNA) where: Base-Base interactions energy: -496.237 where: short stacking energy: -201.950 Base-Backbone interact. energy: 0.751 local terms energy: -216.405473 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -690.024695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.024695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.024695 (E_RNA) where: Base-Base interactions energy: -463.415 where: short stacking energy: -204.110 Base-Backbone interact. energy: -0.382 local terms energy: -226.227111 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -59.381 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -667.734138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.734138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.734138 (E_RNA) where: Base-Base interactions energy: -446.270 where: short stacking energy: -207.577 Base-Backbone interact. energy: -0.155 local terms energy: -221.309342 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -627.490005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.490005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.490005 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -185.375 Base-Backbone interact. energy: -0.658 local terms energy: -209.058491 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -57.194 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -604.488179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.488179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.488179 (E_RNA) where: Base-Base interactions energy: -402.748 where: short stacking energy: -183.840 Base-Backbone interact. energy: -1.336 local terms energy: -200.404336 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -62.719 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: 213 Temperature: 1.150000 Total energy: -554.341537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.341537 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.656 local terms energy: -180.718760 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -41.577 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -498.763741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.763741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.763741 (E_RNA) where: Base-Base interactions energy: -324.024 where: short stacking energy: -144.014 Base-Backbone interact. energy: -1.031 local terms energy: -173.708858 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -360.310181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.310181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.310181 (E_RNA) where: Base-Base interactions energy: -203.637 where: short stacking energy: -99.781 Base-Backbone interact. energy: -1.429 local terms energy: -155.244087 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -197.832686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.832686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.832686 (E_RNA) where: Base-Base interactions energy: -65.882 where: short stacking energy: -65.203 Base-Backbone interact. energy: 0.328 local terms energy: -132.278639 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -177.241284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.241284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.241284 (E_RNA) where: Base-Base interactions energy: -63.385 where: short stacking energy: -58.921 Base-Backbone interact. energy: -0.587 local terms energy: -113.269037 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -708.221793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.221793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.221793 (E_RNA) where: Base-Base interactions energy: -480.032 where: short stacking energy: -215.411 Base-Backbone interact. energy: -1.163 local terms energy: -227.026885 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -64.717 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -655.612359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.612359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.612359 (E_RNA) where: Base-Base interactions energy: -452.009 where: short stacking energy: -196.955 Base-Backbone interact. energy: -1.001 local terms energy: -202.602127 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -56.670 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: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -672.588519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.588519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.588519 (E_RNA) where: Base-Base interactions energy: -450.225 where: short stacking energy: -215.734 Base-Backbone interact. energy: -0.178 local terms energy: -222.184832 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -605.502742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.502742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.502742 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -182.966 Base-Backbone interact. energy: 1.762 local terms energy: -199.253706 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -562.430952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.430952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.430952 (E_RNA) where: Base-Base interactions energy: -364.607 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.330 local terms energy: -197.494138 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -563.001072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001072 (E_RNA) where: Base-Base interactions energy: -370.105 where: short stacking energy: -177.823 Base-Backbone interact. energy: -0.282 local terms energy: -192.614368 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -55.003 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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -471.816920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.816920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.816920 (E_RNA) where: Base-Base interactions energy: -314.051 where: short stacking energy: -154.785 Base-Backbone interact. energy: 1.214 local terms energy: -158.980317 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -33.758 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: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -359.581087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.581087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.581087 (E_RNA) where: Base-Base interactions energy: -206.212 where: short stacking energy: -94.885 Base-Backbone interact. energy: -1.934 local terms energy: -151.435221 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -199.421780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.421780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.421780 (E_RNA) where: Base-Base interactions energy: -68.057 where: short stacking energy: -65.986 Base-Backbone interact. energy: 1.833 local terms energy: -133.198565 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -168.816233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.816233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.816233 (E_RNA) where: Base-Base interactions energy: -74.600 where: short stacking energy: -53.598 Base-Backbone interact. energy: -1.172 local terms energy: -93.043891 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: 12.600 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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -713.632993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.632993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.632993 (E_RNA) where: Base-Base interactions energy: -491.161 where: short stacking energy: -218.452 Base-Backbone interact. energy: 0.862 local terms energy: -223.333925 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -677.818979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.818979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.818979 (E_RNA) where: Base-Base interactions energy: -459.372 where: short stacking energy: -214.778 Base-Backbone interact. energy: -1.532 local terms energy: -216.914142 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -668.039834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.039834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.039834 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -190.455 Base-Backbone interact. energy: -0.705 local terms energy: -226.946031 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -61.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -609.098973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.098973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098973 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -180.600 Base-Backbone interact. energy: -0.523 local terms energy: -197.887415 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -559.613322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.613322 (E_RNA) where: Base-Base interactions energy: -390.638 where: short stacking energy: -149.562 Base-Backbone interact. energy: 0.672 local terms energy: -169.648006 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -36.335 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: 215 Temperature: 1.150000 Total energy: -565.039802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.039802 (E_RNA) where: Base-Base interactions energy: -390.467 where: short stacking energy: -179.070 Base-Backbone interact. energy: -0.873 local terms energy: -173.699457 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -463.499238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.499238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.499238 (E_RNA) where: Base-Base interactions energy: -307.718 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.437 local terms energy: -155.344529 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -31.693 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -316.501372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.501372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.501372 (E_RNA) where: Base-Base interactions energy: -167.711 where: short stacking energy: -84.451 Base-Backbone interact. energy: -0.347 local terms energy: -148.442513 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -12.846 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -236.466417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.466417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.466417 (E_RNA) where: Base-Base interactions energy: -118.908 where: short stacking energy: -82.419 Base-Backbone interact. energy: 1.674 local terms energy: -119.233076 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -193.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.718725 (E_RNA) where: Base-Base interactions energy: -83.388 where: short stacking energy: -63.989 Base-Backbone interact. energy: 1.895 local terms energy: -112.226049 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: 3.093 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -719.720154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.720154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.720154 (E_RNA) where: Base-Base interactions energy: -493.566 where: short stacking energy: -223.552 Base-Backbone interact. energy: 0.790 local terms energy: -226.944185 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -679.206037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.206037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.206037 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -212.088 Base-Backbone interact. energy: -0.006 local terms energy: -244.786570 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -646.803640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.803640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.803640 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -196.502 Base-Backbone interact. energy: 2.044 local terms energy: -212.638302 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -605.660609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.660609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.660609 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -181.922 Base-Backbone interact. energy: -0.080 local terms energy: -177.568395 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -575.323222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323222 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.988 local terms energy: -178.522862 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -523.751680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.751680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751680 (E_RNA) where: Base-Base interactions energy: -347.165 where: short stacking energy: -147.426 Base-Backbone interact. energy: -1.292 local terms energy: -175.294692 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -491.951994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.951994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.951994 (E_RNA) where: Base-Base interactions energy: -325.833 where: short stacking energy: -155.638 Base-Backbone interact. energy: 0.248 local terms energy: -166.367108 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -367.195720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.195720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.195720 (E_RNA) where: Base-Base interactions energy: -216.066 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.679 local terms energy: -150.450215 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -19.698 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: 216 Temperature: 1.300000 Total energy: -213.366716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.366716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.366716 (E_RNA) where: Base-Base interactions energy: -98.909 where: short stacking energy: -72.720 Base-Backbone interact. energy: -0.715 local terms energy: -113.743033 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -184.074757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.074757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.074757 (E_RNA) where: Base-Base interactions energy: -73.927 where: short stacking energy: -66.403 Base-Backbone interact. energy: 0.208 local terms energy: -110.355289 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: 1.404 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -703.102804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.102804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.102804 (E_RNA) where: Base-Base interactions energy: -487.456 where: short stacking energy: -210.967 Base-Backbone interact. energy: -0.794 local terms energy: -214.852619 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -671.267434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.267434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.267434 (E_RNA) where: Base-Base interactions energy: -455.373 where: short stacking energy: -209.366 Base-Backbone interact. energy: -0.641 local terms energy: -215.253223 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -659.525755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.525755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.525755 (E_RNA) where: Base-Base interactions energy: -446.269 where: short stacking energy: -212.328 Base-Backbone interact. energy: -0.870 local terms energy: -212.386825 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -641.761491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.761491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.761491 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -186.123 Base-Backbone interact. energy: 1.555 local terms energy: -202.834006 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -571.235727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.235727 (E_RNA) where: Base-Base interactions energy: -376.680 where: short stacking energy: -162.322 Base-Backbone interact. energy: -1.021 local terms energy: -193.534914 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -562.324364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.324364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.324364 (E_RNA) where: Base-Base interactions energy: -379.577 where: short stacking energy: -175.808 Base-Backbone interact. energy: 0.427 local terms energy: -183.175090 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -51.094 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -497.861239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.861239 (E_RNA) where: Base-Base interactions energy: -314.788 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.883 local terms energy: -182.190734 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -388.931248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.931248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.931248 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -122.215 Base-Backbone interact. energy: 1.878 local terms energy: -151.031906 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -234.502208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.502208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.502208 (E_RNA) where: Base-Base interactions energy: -94.407 where: short stacking energy: -83.923 Base-Backbone interact. energy: 0.101 local terms energy: -140.196403 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -189.566363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.566363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.566363 (E_RNA) where: Base-Base interactions energy: -73.586 where: short stacking energy: -64.452 Base-Backbone interact. energy: -0.801 local terms energy: -115.179759 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -1.816 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: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -672.928345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.928345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.928345 (E_RNA) where: Base-Base interactions energy: -465.152 where: short stacking energy: -197.943 Base-Backbone interact. energy: -0.107 local terms energy: -207.669594 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -694.792365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.792365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.792365 (E_RNA) where: Base-Base interactions energy: -477.333 where: short stacking energy: -203.128 Base-Backbone interact. energy: -1.031 local terms energy: -216.427826 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -628.106695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.106695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.106695 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -205.897 Base-Backbone interact. energy: 0.813 local terms energy: -205.563754 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -668.788777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.788777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.788777 (E_RNA) where: Base-Base interactions energy: -452.203 where: short stacking energy: -211.418 Base-Backbone interact. energy: 0.099 local terms energy: -216.684981 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -593.886089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886089 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -184.208 Base-Backbone interact. energy: 0.733 local terms energy: -201.171698 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -581.987340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.987340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987340 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -180.884 Base-Backbone interact. energy: -0.601 local terms energy: -182.264985 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -504.394108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.394108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.394108 (E_RNA) where: Base-Base interactions energy: -335.122 where: short stacking energy: -160.355 Base-Backbone interact. energy: 2.370 local terms energy: -171.642363 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -404.744216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.744216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.744216 (E_RNA) where: Base-Base interactions energy: -251.944 where: short stacking energy: -113.144 Base-Backbone interact. energy: -0.588 local terms energy: -152.212369 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -219.556999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.556999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.556999 (E_RNA) where: Base-Base interactions energy: -94.598 where: short stacking energy: -61.740 Base-Backbone interact. energy: -0.305 local terms energy: -124.653931 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -211.983245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.983245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.983245 (E_RNA) where: Base-Base interactions energy: -86.162 where: short stacking energy: -70.096 Base-Backbone interact. energy: 0.185 local terms energy: -126.005660 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -5.231 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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -676.400730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.400730 (E_RNA) where: Base-Base interactions energy: -456.859 where: short stacking energy: -203.444 Base-Backbone interact. energy: -0.126 local terms energy: -219.416097 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -700.788197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.788197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.788197 (E_RNA) where: Base-Base interactions energy: -482.645 where: short stacking energy: -197.210 Base-Backbone interact. energy: -0.610 local terms energy: -217.532921 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -647.062265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.062265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.062265 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -197.527 Base-Backbone interact. energy: -0.770 local terms energy: -215.070621 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -61.419 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -664.954957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.954957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.954957 (E_RNA) where: Base-Base interactions energy: -447.413 where: short stacking energy: -209.304 Base-Backbone interact. energy: -0.266 local terms energy: -217.276493 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -585.519316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.519316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.519316 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -163.875 Base-Backbone interact. energy: 0.054 local terms energy: -184.072951 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -595.167713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167713 (E_RNA) where: Base-Base interactions energy: -401.429 where: short stacking energy: -183.138 Base-Backbone interact. energy: 0.130 local terms energy: -193.868060 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -476.217069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.217069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.217069 (E_RNA) where: Base-Base interactions energy: -313.991 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.827 local terms energy: -161.399839 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -36.763 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: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -385.529478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.529478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.529478 (E_RNA) where: Base-Base interactions energy: -235.335 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.216 local terms energy: -149.978630 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -191.783469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.783469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.783469 (E_RNA) where: Base-Base interactions energy: -70.620 where: short stacking energy: -49.738 Base-Backbone interact. energy: 0.053 local terms energy: -121.216595 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -192.649676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.649676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.649676 (E_RNA) where: Base-Base interactions energy: -72.659 where: short stacking energy: -67.224 Base-Backbone interact. energy: -0.421 local terms energy: -119.569558 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -17.206 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -711.889613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.889613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.889613 (E_RNA) where: Base-Base interactions energy: -496.931 where: short stacking energy: -196.073 Base-Backbone interact. energy: 0.626 local terms energy: -215.585108 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -668.775845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.775845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.775845 (E_RNA) where: Base-Base interactions energy: -451.645 where: short stacking energy: -207.276 Base-Backbone interact. energy: -0.040 local terms energy: -217.091272 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -670.869985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.869985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.869985 (E_RNA) where: Base-Base interactions energy: -450.115 where: short stacking energy: -202.550 Base-Backbone interact. energy: -0.342 local terms energy: -220.412720 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -68.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -603.278403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.278403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.278403 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -197.547 Base-Backbone interact. energy: 0.556 local terms energy: -199.807127 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -59.202 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: 220 Temperature: 1.100000 Total energy: -600.418426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.418426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.418426 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -180.143 Base-Backbone interact. energy: -0.219 local terms energy: -193.633207 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.078 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -596.189125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.189125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189125 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -189.426 Base-Backbone interact. energy: -0.155 local terms energy: -181.607152 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -59.757 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: 220 Temperature: 1.200000 Total energy: -456.253752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.253752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.253752 (E_RNA) where: Base-Base interactions energy: -279.461 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.878 local terms energy: -175.914164 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -380.228475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.228475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.228475 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -106.659 Base-Backbone interact. energy: -1.542 local terms energy: -146.969620 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -23.269 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -211.027420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.027420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.027420 (E_RNA) where: Base-Base interactions energy: -79.513 where: short stacking energy: -66.830 Base-Backbone interact. energy: -3.473 local terms energy: -128.041522 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -183.213816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.213816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.213816 (E_RNA) where: Base-Base interactions energy: -73.992 where: short stacking energy: -70.278 Base-Backbone interact. energy: -1.227 local terms energy: -107.995052 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: 3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -709.355025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.355025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.355025 (E_RNA) where: Base-Base interactions energy: -497.111 where: short stacking energy: -198.043 Base-Backbone interact. energy: -2.398 local terms energy: -209.846058 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -63.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -685.789744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.789744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.789744 (E_RNA) where: Base-Base interactions energy: -467.266 where: short stacking energy: -218.802 Base-Backbone interact. energy: -0.194 local terms energy: -218.330006 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -69.319 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: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -639.512000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.512000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.512000 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -198.068 Base-Backbone interact. energy: -0.252 local terms energy: -206.953551 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -635.340101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.340101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.340101 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -187.523 Base-Backbone interact. energy: -0.147 local terms energy: -199.128914 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -622.741656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.741656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.741656 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -186.543 Base-Backbone interact. energy: -0.350 local terms energy: -211.380986 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -599.151107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.151107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.151107 (E_RNA) where: Base-Base interactions energy: -404.475 where: short stacking energy: -185.398 Base-Backbone interact. energy: -1.182 local terms energy: -193.494282 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -440.188806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.188806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.188806 (E_RNA) where: Base-Base interactions energy: -267.761 where: short stacking energy: -116.346 Base-Backbone interact. energy: 1.363 local terms energy: -173.791394 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -364.983000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.983000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.983000 (E_RNA) where: Base-Base interactions energy: -217.174 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.691 local terms energy: -147.117818 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -19.722 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -208.330105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.330105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.330105 (E_RNA) where: Base-Base interactions energy: -78.662 where: short stacking energy: -73.780 Base-Backbone interact. energy: -0.373 local terms energy: -129.295762 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -195.595194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.595194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.595194 (E_RNA) where: Base-Base interactions energy: -73.285 where: short stacking energy: -63.761 Base-Backbone interact. energy: 0.689 local terms energy: -122.999340 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -699.754535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.754535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.754535 (E_RNA) where: Base-Base interactions energy: -478.790 where: short stacking energy: -219.255 Base-Backbone interact. energy: -1.404 local terms energy: -219.560375 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -68.685 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -699.574601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.574601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.574601 (E_RNA) where: Base-Base interactions energy: -492.009 where: short stacking energy: -210.068 Base-Backbone interact. energy: -0.406 local terms energy: -207.159607 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -62.352 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -633.403590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.403590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.403590 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -181.209 Base-Backbone interact. energy: 1.383 local terms energy: -202.314908 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -615.062576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.062576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.062576 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -182.876 Base-Backbone interact. energy: -0.302 local terms energy: -195.381492 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -50.632 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -604.787747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.787747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.787747 (E_RNA) where: Base-Base interactions energy: -410.214 where: short stacking energy: -173.473 Base-Backbone interact. energy: -1.594 local terms energy: -192.979642 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -52.380 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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -599.324888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.324888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324888 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.278 local terms energy: -193.583030 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -399.097110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.097110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.097110 (E_RNA) where: Base-Base interactions energy: -240.147 where: short stacking energy: -125.153 Base-Backbone interact. energy: -1.221 local terms energy: -157.729613 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -417.655431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.655431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.655431 (E_RNA) where: Base-Base interactions energy: -258.430 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.703 local terms energy: -158.522623 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -23.303 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -200.994635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.994635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.994635 (E_RNA) where: Base-Base interactions energy: -70.365 where: short stacking energy: -52.542 Base-Backbone interact. energy: -1.495 local terms energy: -129.134033 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: 1.634 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -178.283495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.283495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.283495 (E_RNA) where: Base-Base interactions energy: -65.155 where: short stacking energy: -64.948 Base-Backbone interact. energy: 3.103 local terms energy: -116.231184 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -18.639 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) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -695.666859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.666859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.666859 (E_RNA) where: Base-Base interactions energy: -462.898 where: short stacking energy: -212.592 Base-Backbone interact. energy: -0.189 local terms energy: -232.580418 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -70.506 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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -695.504353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.504353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.504353 (E_RNA) where: Base-Base interactions energy: -475.887 where: short stacking energy: -191.838 Base-Backbone interact. energy: -0.068 local terms energy: -219.549458 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -65.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -653.042648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.042648 (E_RNA) where: Base-Base interactions energy: -452.178 where: short stacking energy: -191.339 Base-Backbone interact. energy: -1.011 local terms energy: -199.853876 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -621.009809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.009809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.009809 (E_RNA) where: Base-Base interactions energy: -407.642 where: short stacking energy: -181.581 Base-Backbone interact. energy: -0.402 local terms energy: -212.965832 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -30.705 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: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -584.627956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.627956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.627956 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -157.729 Base-Backbone interact. energy: 0.887 local terms energy: -190.661213 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -45.287 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -582.650449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.650449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.650449 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.514 local terms energy: -192.769644 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -386.378055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.378055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.378055 (E_RNA) where: Base-Base interactions energy: -219.792 where: short stacking energy: -115.237 Base-Backbone interact. energy: 0.778 local terms energy: -167.364601 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -25.972 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -469.747977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.747977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.747977 (E_RNA) where: Base-Base interactions energy: -292.744 where: short stacking energy: -127.761 Base-Backbone interact. energy: -0.591 local terms energy: -176.412706 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -239.091687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.091687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.091687 (E_RNA) where: Base-Base interactions energy: -99.637 where: short stacking energy: -79.062 Base-Backbone interact. energy: -0.198 local terms energy: -139.256250 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -192.298875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.298875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.298875 (E_RNA) where: Base-Base interactions energy: -66.149 where: short stacking energy: -57.792 Base-Backbone interact. energy: -0.150 local terms energy: -125.999276 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: 0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -694.346117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.346117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.346117 (E_RNA) where: Base-Base interactions energy: -475.660 where: short stacking energy: -199.672 Base-Backbone interact. energy: 0.004 local terms energy: -218.689611 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -58.948 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -687.291682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.291682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.291682 (E_RNA) where: Base-Base interactions energy: -451.145 where: short stacking energy: -209.584 Base-Backbone interact. energy: 0.500 local terms energy: -236.646480 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -70.411 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -663.344411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.344411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.344411 (E_RNA) where: Base-Base interactions energy: -460.140 where: short stacking energy: -193.151 Base-Backbone interact. energy: -0.349 local terms energy: -202.854710 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -46.041 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -619.638722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.638722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.638722 (E_RNA) where: Base-Base interactions energy: -412.486 where: short stacking energy: -184.371 Base-Backbone interact. energy: -0.147 local terms energy: -207.005187 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -56.585 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -606.423769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.423769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.423769 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -193.474 Base-Backbone interact. energy: 6.240 local terms energy: -203.683991 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -588.474507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.474507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.474507 (E_RNA) where: Base-Base interactions energy: -388.803 where: short stacking energy: -178.028 Base-Backbone interact. energy: -0.628 local terms energy: -199.043465 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -481.057078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.057078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.057078 (E_RNA) where: Base-Base interactions energy: -299.146 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.245 local terms energy: -181.666262 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -40.077 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: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -356.978270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.978270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.978270 (E_RNA) where: Base-Base interactions energy: -220.977 where: short stacking energy: -103.314 Base-Backbone interact. energy: -0.506 local terms energy: -135.495276 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -206.569157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.569157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.569157 (E_RNA) where: Base-Base interactions energy: -81.079 where: short stacking energy: -66.900 Base-Backbone interact. energy: 4.823 local terms energy: -130.313480 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -214.814817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.814817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.814817 (E_RNA) where: Base-Base interactions energy: -99.129 where: short stacking energy: -69.539 Base-Backbone interact. energy: 0.573 local terms energy: -116.258490 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -706.144657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.144657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.144657 (E_RNA) where: Base-Base interactions energy: -487.355 where: short stacking energy: -204.600 Base-Backbone interact. energy: -1.257 local terms energy: -217.532331 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -665.070908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.070908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.070908 (E_RNA) where: Base-Base interactions energy: -464.030 where: short stacking energy: -199.254 Base-Backbone interact. energy: -0.887 local terms energy: -200.153392 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -677.645693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.645693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.645693 (E_RNA) where: Base-Base interactions energy: -461.485 where: short stacking energy: -210.507 Base-Backbone interact. energy: -0.505 local terms energy: -215.655726 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -603.651058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.651058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651058 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.819 local terms energy: -200.005768 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -53.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -586.287658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.287658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.287658 (E_RNA) where: Base-Base interactions energy: -390.988 where: short stacking energy: -176.971 Base-Backbone interact. energy: -0.175 local terms energy: -195.124828 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -579.817050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817050 (E_RNA) where: Base-Base interactions energy: -387.442 where: short stacking energy: -176.030 Base-Backbone interact. energy: 1.571 local terms energy: -193.945924 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -424.466420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.466420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.466420 (E_RNA) where: Base-Base interactions energy: -256.416 where: short stacking energy: -129.998 Base-Backbone interact. energy: 1.343 local terms energy: -169.393676 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -30.070 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: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -351.845417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.845417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.845417 (E_RNA) where: Base-Base interactions energy: -207.724 where: short stacking energy: -102.677 Base-Backbone interact. energy: 0.321 local terms energy: -144.442061 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -215.136287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.136287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.136287 (E_RNA) where: Base-Base interactions energy: -88.812 where: short stacking energy: -81.554 Base-Backbone interact. energy: -0.261 local terms energy: -126.063679 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -273.429164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.429164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.429164 (E_RNA) where: Base-Base interactions energy: -157.243 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.681 local terms energy: -115.505555 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -706.804134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.804134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.804134 (E_RNA) where: Base-Base interactions energy: -504.530 where: short stacking energy: -209.120 Base-Backbone interact. energy: -0.440 local terms energy: -201.833610 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -667.274550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.274550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.274550 (E_RNA) where: Base-Base interactions energy: -453.486 where: short stacking energy: -184.466 Base-Backbone interact. energy: -0.488 local terms energy: -213.301303 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -678.001301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.001301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.001301 (E_RNA) where: Base-Base interactions energy: -459.239 where: short stacking energy: -209.771 Base-Backbone interact. energy: -0.077 local terms energy: -218.685049 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -67.457 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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -620.788427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.788427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.788427 (E_RNA) where: Base-Base interactions energy: -408.804 where: short stacking energy: -186.952 Base-Backbone interact. energy: -0.147 local terms energy: -211.836982 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -58.412 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -604.727758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.727758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.727758 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -181.895 Base-Backbone interact. energy: 0.358 local terms energy: -192.808375 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -51.456 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -593.427281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.427281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427281 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -180.718 Base-Backbone interact. energy: 2.127 local terms energy: -207.509435 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -28.348 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: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -447.956011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.956011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.956011 (E_RNA) where: Base-Base interactions energy: -284.019 where: short stacking energy: -134.656 Base-Backbone interact. energy: -1.133 local terms energy: -162.804476 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -390.369324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.369324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.369324 (E_RNA) where: Base-Base interactions energy: -250.208 where: short stacking energy: -122.857 Base-Backbone interact. energy: -2.480 local terms energy: -137.681428 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -334.843260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.843260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.843260 (E_RNA) where: Base-Base interactions energy: -195.439 where: short stacking energy: -98.978 Base-Backbone interact. energy: -0.115 local terms energy: -139.289513 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -186.299798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.299798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.299798 (E_RNA) where: Base-Base interactions energy: -82.220 where: short stacking energy: -45.729 Base-Backbone interact. energy: 1.031 local terms energy: -105.110920 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -693.937550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.937550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.937550 (E_RNA) where: Base-Base interactions energy: -484.774 where: short stacking energy: -211.419 Base-Backbone interact. energy: -0.523 local terms energy: -208.641150 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -57.850 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -683.836707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.836707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.836707 (E_RNA) where: Base-Base interactions energy: -455.434 where: short stacking energy: -206.564 Base-Backbone interact. energy: -1.345 local terms energy: -227.058137 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -669.660401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.660401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.660401 (E_RNA) where: Base-Base interactions energy: -469.302 where: short stacking energy: -194.964 Base-Backbone interact. energy: -0.761 local terms energy: -199.598092 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -620.699335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.699335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.699335 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -190.886 Base-Backbone interact. energy: 0.193 local terms energy: -199.912410 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -52.716 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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -610.993235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.993235 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -175.756 Base-Backbone interact. energy: -0.278 local terms energy: -193.144207 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -49.151 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -564.740942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.740942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.740942 (E_RNA) where: Base-Base interactions energy: -377.275 where: short stacking energy: -186.799 Base-Backbone interact. energy: 3.755 local terms energy: -191.220966 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -46.993 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: 227 Temperature: 1.200000 Total energy: -431.913280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.913280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.913280 (E_RNA) where: Base-Base interactions energy: -287.815 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.343 local terms energy: -143.755828 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -21.070 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -400.041690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.041690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.041690 (E_RNA) where: Base-Base interactions energy: -248.348 where: short stacking energy: -114.289 Base-Backbone interact. energy: 1.159 local terms energy: -152.851718 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -330.170353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.170353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.170353 (E_RNA) where: Base-Base interactions energy: -201.440 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.073 local terms energy: -128.656708 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -183.298972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.298972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.298972 (E_RNA) where: Base-Base interactions energy: -67.187 where: short stacking energy: -45.165 Base-Backbone interact. energy: -1.603 local terms energy: -114.508851 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: 5.268 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -699.294133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.294133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.294133 (E_RNA) where: Base-Base interactions energy: -480.148 where: short stacking energy: -198.842 Base-Backbone interact. energy: -0.689 local terms energy: -218.456860 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -58.941 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -683.471296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.471296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.471296 (E_RNA) where: Base-Base interactions energy: -464.186 where: short stacking energy: -221.167 Base-Backbone interact. energy: -0.060 local terms energy: -219.225781 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -68.908 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -671.958639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.958639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.958639 (E_RNA) where: Base-Base interactions energy: -463.941 where: short stacking energy: -201.902 Base-Backbone interact. energy: 0.673 local terms energy: -208.691165 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -61.727 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -649.925711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.925711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.925711 (E_RNA) where: Base-Base interactions energy: -447.563 where: short stacking energy: -180.270 Base-Backbone interact. energy: -0.648 local terms energy: -201.714821 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -57.751 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -602.995362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.995362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.995362 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -196.316 Base-Backbone interact. energy: -0.040 local terms energy: -188.563333 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -58.987 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -566.804779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.804779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804779 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -179.432 Base-Backbone interact. energy: -0.188 local terms energy: -179.000117 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -450.293355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.293355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.293355 (E_RNA) where: Base-Base interactions energy: -304.125 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.769 local terms energy: -145.399934 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -356.428639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.428639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.428639 (E_RNA) where: Base-Base interactions energy: -216.757 where: short stacking energy: -115.944 Base-Backbone interact. energy: -1.175 local terms energy: -138.497005 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -22.404 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: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -318.833528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.833528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.833528 (E_RNA) where: Base-Base interactions energy: -190.498 where: short stacking energy: -99.030 Base-Backbone interact. energy: 0.661 local terms energy: -128.996517 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -11.880 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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -196.935254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.935254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.935254 (E_RNA) where: Base-Base interactions energy: -75.545 where: short stacking energy: -61.187 Base-Backbone interact. energy: 0.480 local terms energy: -121.869764 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -700.402061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.402061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.402061 (E_RNA) where: Base-Base interactions energy: -486.379 where: short stacking energy: -198.008 Base-Backbone interact. energy: -1.060 local terms energy: -212.963125 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -62.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -688.574760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.574760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.574760 (E_RNA) where: Base-Base interactions energy: -469.480 where: short stacking energy: -209.167 Base-Backbone interact. energy: -0.712 local terms energy: -218.383519 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -65.367 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -667.715905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.715905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.715905 (E_RNA) where: Base-Base interactions energy: -457.894 where: short stacking energy: -206.333 Base-Backbone interact. energy: 2.433 local terms energy: -212.254862 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -637.043684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.043684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.043684 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -194.371 Base-Backbone interact. energy: -0.115 local terms energy: -213.060545 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -61.321 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -633.649209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.649209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.649209 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -191.370 Base-Backbone interact. energy: -1.407 local terms energy: -188.224344 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -553.529058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.529058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.529058 (E_RNA) where: Base-Base interactions energy: -362.824 where: short stacking energy: -160.998 Base-Backbone interact. energy: -1.240 local terms energy: -189.465493 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -482.440892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.440892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.440892 (E_RNA) where: Base-Base interactions energy: -316.278 where: short stacking energy: -145.538 Base-Backbone interact. energy: -2.253 local terms energy: -163.910608 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -391.739493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.739493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.739493 (E_RNA) where: Base-Base interactions energy: -224.252 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.401 local terms energy: -167.087187 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -318.069162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.069162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.069162 (E_RNA) where: Base-Base interactions energy: -171.526 where: short stacking energy: -92.064 Base-Backbone interact. energy: 0.102 local terms energy: -146.644813 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -208.232428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.232428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.232428 (E_RNA) where: Base-Base interactions energy: -82.583 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.310 local terms energy: -125.339439 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -711.362139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.362139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.362139 (E_RNA) where: Base-Base interactions energy: -479.379 where: short stacking energy: -201.435 Base-Backbone interact. energy: -1.617 local terms energy: -230.366478 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -62.128 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -693.730209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.730209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.730209 (E_RNA) where: Base-Base interactions energy: -460.872 where: short stacking energy: -214.648 Base-Backbone interact. energy: -0.330 local terms energy: -232.527792 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -644.452601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.452601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.452601 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -212.159 Base-Backbone interact. energy: 2.185 local terms energy: -201.873318 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -647.730960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.730960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.730960 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -196.695 Base-Backbone interact. energy: -0.052 local terms energy: -205.642606 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -62.240 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -638.077838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.077838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.077838 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -183.096 Base-Backbone interact. energy: 0.452 local terms energy: -213.707471 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -55.859 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -533.023976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.023976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.023976 (E_RNA) where: Base-Base interactions energy: -356.327 where: short stacking energy: -151.029 Base-Backbone interact. energy: 1.316 local terms energy: -178.013191 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -485.139858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.139858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.139858 (E_RNA) where: Base-Base interactions energy: -323.696 where: short stacking energy: -144.249 Base-Backbone interact. energy: 1.349 local terms energy: -162.792531 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -395.856809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.856809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.856809 (E_RNA) where: Base-Base interactions energy: -233.283 where: short stacking energy: -116.305 Base-Backbone interact. energy: -1.281 local terms energy: -161.292502 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -21.313 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: 230 Temperature: 1.300000 Total energy: -342.202812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.202812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.202812 (E_RNA) where: Base-Base interactions energy: -209.609 where: short stacking energy: -118.596 Base-Backbone interact. energy: 0.318 local terms energy: -132.911762 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -21.014 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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -195.724657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.724657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.724657 (E_RNA) where: Base-Base interactions energy: -82.697 where: short stacking energy: -50.666 Base-Backbone interact. energy: -1.486 local terms energy: -111.541638 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: 7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -707.567466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.567466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.567466 (E_RNA) where: Base-Base interactions energy: -490.014 where: short stacking energy: -192.057 Base-Backbone interact. energy: -0.517 local terms energy: -217.036934 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -61.425 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -690.334260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.334260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.334260 (E_RNA) where: Base-Base interactions energy: -456.173 where: short stacking energy: -205.249 Base-Backbone interact. energy: -0.057 local terms energy: -234.104815 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -68.262 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -659.358960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.358960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.358960 (E_RNA) where: Base-Base interactions energy: -456.064 where: short stacking energy: -207.306 Base-Backbone interact. energy: 2.348 local terms energy: -205.643072 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -63.420 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -632.510384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.510384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.510384 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -181.848 Base-Backbone interact. energy: -0.346 local terms energy: -209.807335 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -604.611110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611110 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -181.201 Base-Backbone interact. energy: 0.502 local terms energy: -191.202977 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -56.538 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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -525.193115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.193115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.193115 (E_RNA) where: Base-Base interactions energy: -333.006 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.732 local terms energy: -191.455213 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -46.475 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -523.810221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.810221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.810221 (E_RNA) where: Base-Base interactions energy: -358.041 where: short stacking energy: -167.994 Base-Backbone interact. energy: 4.028 local terms energy: -169.797394 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -388.676350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.676350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.676350 (E_RNA) where: Base-Base interactions energy: -222.751 where: short stacking energy: -111.673 Base-Backbone interact. energy: 1.504 local terms energy: -167.428965 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -24.103 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -380.613705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.613705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.613705 (E_RNA) where: Base-Base interactions energy: -228.052 where: short stacking energy: -116.494 Base-Backbone interact. energy: -0.656 local terms energy: -151.906074 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -178.651984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.651984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.651984 (E_RNA) where: Base-Base interactions energy: -51.115 where: short stacking energy: -45.807 Base-Backbone interact. energy: -0.926 local terms energy: -126.610883 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.751 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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -709.292970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.292970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.292970 (E_RNA) where: Base-Base interactions energy: -498.590 where: short stacking energy: -200.731 Base-Backbone interact. energy: -0.467 local terms energy: -210.235449 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -65.195 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -667.677199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.677199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.677199 (E_RNA) where: Base-Base interactions energy: -446.694 where: short stacking energy: -201.346 Base-Backbone interact. energy: -1.177 local terms energy: -219.805595 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -32.041 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: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -655.409698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.409698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.409698 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -202.307 Base-Backbone interact. energy: 1.007 local terms energy: -220.852522 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -64.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -641.484251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.484251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.484251 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -183.870 Base-Backbone interact. energy: -0.161 local terms energy: -200.322395 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -55.558 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: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -587.727070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.727070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727070 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -188.788 Base-Backbone interact. energy: -0.148 local terms energy: -195.723461 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -58.761 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -526.449057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.449057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.449057 (E_RNA) where: Base-Base interactions energy: -337.485 where: short stacking energy: -163.693 Base-Backbone interact. energy: -1.408 local terms energy: -187.556148 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -44.253 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -533.696801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.696801 (E_RNA) where: Base-Base interactions energy: -351.065 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.613 local terms energy: -182.019071 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -41.692 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -333.922844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.922844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.922844 (E_RNA) where: Base-Base interactions energy: -191.187 where: short stacking energy: -106.245 Base-Backbone interact. energy: -0.146 local terms energy: -142.589992 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -18.475 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -354.889595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.889595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.889595 (E_RNA) where: Base-Base interactions energy: -217.912 where: short stacking energy: -100.748 Base-Backbone interact. energy: -0.630 local terms energy: -136.347054 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -16.450 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: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -165.996463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.996463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.996463 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -35.588 Base-Backbone interact. energy: -1.889 local terms energy: -117.086983 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: 16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -709.400798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.400798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.400798 (E_RNA) where: Base-Base interactions energy: -484.919 where: short stacking energy: -207.290 Base-Backbone interact. energy: -1.494 local terms energy: -222.988068 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -29.001 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -683.209517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.209517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.209517 (E_RNA) where: Base-Base interactions energy: -468.753 where: short stacking energy: -214.419 Base-Backbone interact. energy: 2.384 local terms energy: -216.840592 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -679.869515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.869515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.869515 (E_RNA) where: Base-Base interactions energy: -460.885 where: short stacking energy: -196.771 Base-Backbone interact. energy: 0.556 local terms energy: -219.540052 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -657.450219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.450219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.450219 (E_RNA) where: Base-Base interactions energy: -451.791 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.518 local terms energy: -205.140700 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -598.976260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976260 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -189.024 Base-Backbone interact. energy: -0.081 local terms energy: -199.299759 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -61.038 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -528.095269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.095269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.095269 (E_RNA) where: Base-Base interactions energy: -354.988 where: short stacking energy: -164.851 Base-Backbone interact. energy: 0.006 local terms energy: -173.112523 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -43.357 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -498.094832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.094832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.094832 (E_RNA) where: Base-Base interactions energy: -312.302 where: short stacking energy: -147.519 Base-Backbone interact. energy: 0.054 local terms energy: -185.846983 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -431.837573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.837573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.837573 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -114.840 Base-Backbone interact. energy: 0.669 local terms energy: -165.910430 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -350.619807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.619807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.619807 (E_RNA) where: Base-Base interactions energy: -204.040 where: short stacking energy: -105.848 Base-Backbone interact. energy: -2.490 local terms energy: -144.089887 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -22.547 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: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -203.675677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.675677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.675677 (E_RNA) where: Base-Base interactions energy: -84.692 where: short stacking energy: -82.452 Base-Backbone interact. energy: 0.004 local terms energy: -118.987871 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -703.924795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.924795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.924795 (E_RNA) where: Base-Base interactions energy: -489.633 where: short stacking energy: -194.426 Base-Backbone interact. energy: -0.802 local terms energy: -213.489490 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -672.619711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.619711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.619711 (E_RNA) where: Base-Base interactions energy: -458.884 where: short stacking energy: -210.981 Base-Backbone interact. energy: -0.786 local terms energy: -212.950051 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -64.110 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: 234 Temperature: 1.000000 Total energy: -664.615636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.615636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.615636 (E_RNA) where: Base-Base interactions energy: -455.726 where: short stacking energy: -167.769 Base-Backbone interact. energy: 0.018 local terms energy: -208.907858 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -652.606921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.606921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.606921 (E_RNA) where: Base-Base interactions energy: -451.058 where: short stacking energy: -200.870 Base-Backbone interact. energy: -1.154 local terms energy: -200.394868 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -589.647061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.647061 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -180.983 Base-Backbone interact. energy: 0.890 local terms energy: -204.816891 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -54.279 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -557.777067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.777067 (E_RNA) where: Base-Base interactions energy: -364.769 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.295 local terms energy: -192.713151 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -453.084941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.084941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.084941 (E_RNA) where: Base-Base interactions energy: -297.651 where: short stacking energy: -137.485 Base-Backbone interact. energy: -0.401 local terms energy: -155.033462 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -497.202221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.202221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.202221 (E_RNA) where: Base-Base interactions energy: -319.468 where: short stacking energy: -157.147 Base-Backbone interact. energy: 0.517 local terms energy: -178.251428 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -345.982063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.982063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.982063 (E_RNA) where: Base-Base interactions energy: -205.706 where: short stacking energy: -99.474 Base-Backbone interact. energy: 0.080 local terms energy: -140.356017 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -12.238 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: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -179.597276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.597276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.597276 (E_RNA) where: Base-Base interactions energy: -48.293 where: short stacking energy: -48.293 Base-Backbone interact. energy: 0.727 local terms energy: -132.031763 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: 3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -721.228369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.228369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.228369 (E_RNA) where: Base-Base interactions energy: -506.243 where: short stacking energy: -215.452 Base-Backbone interact. energy: -2.091 local terms energy: -212.893682 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -27.097 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: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -668.425549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.425549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.425549 (E_RNA) where: Base-Base interactions energy: -459.967 where: short stacking energy: -190.100 Base-Backbone interact. energy: 7.182 local terms energy: -215.640460 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -682.188569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.188569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.188569 (E_RNA) where: Base-Base interactions energy: -471.896 where: short stacking energy: -232.712 Base-Backbone interact. energy: 0.227 local terms energy: -210.519301 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -66.960 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: 235 Temperature: 1.050000 Total energy: -669.134850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.134850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.134850 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -204.947 Base-Backbone interact. energy: -0.869 local terms energy: -226.642694 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -32.670 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -633.744524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.744524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.744524 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -206.735 Base-Backbone interact. energy: -0.426 local terms energy: -201.448307 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -517.454201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454201 (E_RNA) where: Base-Base interactions energy: -339.570 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.781 local terms energy: -177.103069 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -405.351862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.351862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.351862 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -112.964 Base-Backbone interact. energy: -1.724 local terms energy: -151.555206 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -499.354212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.354212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.354212 (E_RNA) where: Base-Base interactions energy: -341.502 where: short stacking energy: -143.419 Base-Backbone interact. energy: -0.257 local terms energy: -157.594872 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -339.174889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.174889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.174889 (E_RNA) where: Base-Base interactions energy: -218.984 where: short stacking energy: -96.671 Base-Backbone interact. energy: 0.106 local terms energy: -120.296263 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -190.967593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.967593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.967593 (E_RNA) where: Base-Base interactions energy: -69.120 where: short stacking energy: -61.086 Base-Backbone interact. energy: 0.841 local terms energy: -122.688662 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: 4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -703.849187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.849187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.849187 (E_RNA) where: Base-Base interactions energy: -491.093 where: short stacking energy: -208.081 Base-Backbone interact. energy: -1.074 local terms energy: -211.681721 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -57.160 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: 236 Temperature: 0.950000 Total energy: -672.894933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.894933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.894933 (E_RNA) where: Base-Base interactions energy: -475.256 where: short stacking energy: -183.550 Base-Backbone interact. energy: -1.600 local terms energy: -196.038313 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -26.719 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: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -671.848312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.848312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.848312 (E_RNA) where: Base-Base interactions energy: -469.801 where: short stacking energy: -220.166 Base-Backbone interact. energy: -0.332 local terms energy: -201.715857 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -68.251 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -660.311535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.311535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.311535 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -210.216 Base-Backbone interact. energy: -1.733 local terms energy: -225.149646 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -72.111 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -610.559837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.559837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.559837 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -184.833 Base-Backbone interact. energy: -0.061 local terms energy: -213.653349 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -27.501 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -530.237179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.237179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.237179 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.828 local terms energy: -177.573541 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -499.066779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.066779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.066779 (E_RNA) where: Base-Base interactions energy: -313.299 where: short stacking energy: -133.471 Base-Backbone interact. energy: -2.142 local terms energy: -183.625429 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -431.455980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.455980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.455980 (E_RNA) where: Base-Base interactions energy: -269.815 where: short stacking energy: -118.196 Base-Backbone interact. energy: -0.611 local terms energy: -161.029999 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -350.718243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.718243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.718243 (E_RNA) where: Base-Base interactions energy: -211.893 where: short stacking energy: -123.555 Base-Backbone interact. energy: -1.180 local terms energy: -137.644517 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -24.394 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -178.822097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.822097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.822097 (E_RNA) where: Base-Base interactions energy: -46.883 where: short stacking energy: -40.444 Base-Backbone interact. energy: 0.559 local terms energy: -132.497629 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -705.867878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.867878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.867878 (E_RNA) where: Base-Base interactions energy: -470.159 where: short stacking energy: -200.335 Base-Backbone interact. energy: -1.528 local terms energy: -234.181339 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -60.912 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: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -681.960966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.960966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.960966 (E_RNA) where: Base-Base interactions energy: -455.517 where: short stacking energy: -200.526 Base-Backbone interact. energy: -0.883 local terms energy: -225.561697 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -67.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -685.218346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.218346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.218346 (E_RNA) where: Base-Base interactions energy: -472.227 where: short stacking energy: -186.628 Base-Backbone interact. energy: -0.845 local terms energy: -212.146540 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -31.867 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: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -669.974219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.974219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.974219 (E_RNA) where: Base-Base interactions energy: -448.091 where: short stacking energy: -197.898 Base-Backbone interact. energy: -0.314 local terms energy: -221.569332 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -608.665575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.665575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.665575 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -170.267 Base-Backbone interact. energy: -1.355 local terms energy: -204.645319 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -54.071 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -498.966590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.966590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.966590 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -153.992 Base-Backbone interact. energy: 0.447 local terms energy: -168.572939 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -41.399 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -522.424660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.424660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.424660 (E_RNA) where: Base-Base interactions energy: -337.412 where: short stacking energy: -152.949 Base-Backbone interact. energy: 0.490 local terms energy: -185.502616 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -360.426042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.426042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.426042 (E_RNA) where: Base-Base interactions energy: -197.427 where: short stacking energy: -94.858 Base-Backbone interact. energy: 1.070 local terms energy: -164.068809 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -19.033 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -402.380360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.380360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.380360 (E_RNA) where: Base-Base interactions energy: -248.136 where: short stacking energy: -127.170 Base-Backbone interact. energy: 1.710 local terms energy: -155.954738 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -177.323773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.323773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.323773 (E_RNA) where: Base-Base interactions energy: -74.761 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.857 local terms energy: -101.706028 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: 0.991 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -702.000808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.000808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.000808 (E_RNA) where: Base-Base interactions energy: -475.270 where: short stacking energy: -192.717 Base-Backbone interact. energy: -0.923 local terms energy: -225.807583 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -669.858751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.858751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.858751 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -205.503 Base-Backbone interact. energy: -1.040 local terms energy: -223.105821 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -685.827849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.827849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.827849 (E_RNA) where: Base-Base interactions energy: -471.254 where: short stacking energy: -187.904 Base-Backbone interact. energy: -1.645 local terms energy: -212.928605 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -667.148099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.148099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.148099 (E_RNA) where: Base-Base interactions energy: -438.720 where: short stacking energy: -205.285 Base-Backbone interact. energy: -0.311 local terms energy: -228.116741 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -72.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -607.059888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.059888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.059888 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -191.778 Base-Backbone interact. energy: 0.686 local terms energy: -203.406898 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -62.461 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: 238 Temperature: 1.150000 Total energy: -532.507165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.507165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507165 (E_RNA) where: Base-Base interactions energy: -355.704 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.346 local terms energy: -176.457234 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -49.236 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -502.435428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.435428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.435428 (E_RNA) where: Base-Base interactions energy: -327.078 where: short stacking energy: -146.391 Base-Backbone interact. energy: -1.269 local terms energy: -174.087884 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -389.158161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.158161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.158161 (E_RNA) where: Base-Base interactions energy: -259.805 where: short stacking energy: -119.557 Base-Backbone interact. energy: -0.607 local terms energy: -128.745959 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -397.824172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.824172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.824172 (E_RNA) where: Base-Base interactions energy: -254.041 where: short stacking energy: -130.885 Base-Backbone interact. energy: -1.892 local terms energy: -141.891117 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -216.006494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.006494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.006494 (E_RNA) where: Base-Base interactions energy: -96.046 where: short stacking energy: -66.386 Base-Backbone interact. energy: 0.508 local terms energy: -120.467941 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -725.477191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.477191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.477191 (E_RNA) where: Base-Base interactions energy: -500.231 where: short stacking energy: -221.312 Base-Backbone interact. energy: -0.757 local terms energy: -224.489122 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -682.246862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.246862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.246862 (E_RNA) where: Base-Base interactions energy: -470.401 where: short stacking energy: -200.361 Base-Backbone interact. energy: -0.240 local terms energy: -211.605435 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -658.446893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.446893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.446893 (E_RNA) where: Base-Base interactions energy: -446.059 where: short stacking energy: -203.835 Base-Backbone interact. energy: -1.485 local terms energy: -210.903385 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -656.785949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.785949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.785949 (E_RNA) where: Base-Base interactions energy: -448.499 where: short stacking energy: -197.148 Base-Backbone interact. energy: -0.189 local terms energy: -208.097803 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -599.338061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338061 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.156 local terms energy: -204.766556 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -509.298706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.298706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298706 (E_RNA) where: Base-Base interactions energy: -336.661 where: short stacking energy: -144.396 Base-Backbone interact. energy: -0.390 local terms energy: -172.248162 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -454.245968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.245968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.245968 (E_RNA) where: Base-Base interactions energy: -303.481 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.568 local terms energy: -150.197080 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -437.339467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.339467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.339467 (E_RNA) where: Base-Base interactions energy: -261.911 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.205 local terms energy: -175.223483 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -376.434894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.434894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.434894 (E_RNA) where: Base-Base interactions energy: -231.109 where: short stacking energy: -108.949 Base-Backbone interact. energy: 0.954 local terms energy: -146.280064 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -187.966049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.966049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.966049 (E_RNA) where: Base-Base interactions energy: -69.936 where: short stacking energy: -39.610 Base-Backbone interact. energy: -1.022 local terms energy: -117.008299 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: 8.956 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -705.700803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.700803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.700803 (E_RNA) where: Base-Base interactions energy: -477.072 where: short stacking energy: -199.420 Base-Backbone interact. energy: -0.549 local terms energy: -228.080313 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -670.223359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.223359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.223359 (E_RNA) where: Base-Base interactions energy: -467.451 where: short stacking energy: -189.680 Base-Backbone interact. energy: 3.706 local terms energy: -206.478519 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -56.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -674.758435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.758435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.758435 (E_RNA) where: Base-Base interactions energy: -454.780 where: short stacking energy: -201.135 Base-Backbone interact. energy: -0.963 local terms energy: -219.015323 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -57.558 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -662.886032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.886032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.886032 (E_RNA) where: Base-Base interactions energy: -451.631 where: short stacking energy: -208.207 Base-Backbone interact. energy: -0.167 local terms energy: -211.088086 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -601.651189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651189 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -181.685 Base-Backbone interact. energy: -0.514 local terms energy: -205.622912 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -63.102 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: 240 Temperature: 1.150000 Total energy: -513.729220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.729220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.729220 (E_RNA) where: Base-Base interactions energy: -335.955 where: short stacking energy: -149.683 Base-Backbone interact. energy: -1.119 local terms energy: -176.654868 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -456.792791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.792791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.792791 (E_RNA) where: Base-Base interactions energy: -291.860 where: short stacking energy: -129.202 Base-Backbone interact. energy: -1.859 local terms energy: -163.073888 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -27.101 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -432.307377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.307377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.307377 (E_RNA) where: Base-Base interactions energy: -272.137 where: short stacking energy: -135.216 Base-Backbone interact. energy: -0.343 local terms energy: -159.827042 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -345.559284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.559284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.559284 (E_RNA) where: Base-Base interactions energy: -201.381 where: short stacking energy: -100.863 Base-Backbone interact. energy: 0.037 local terms energy: -144.215908 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -199.111053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.111053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.111053 (E_RNA) where: Base-Base interactions energy: -74.259 where: short stacking energy: -62.577 Base-Backbone interact. energy: -0.019 local terms energy: -124.833213 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: 2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -710.240323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.240323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.240323 (E_RNA) where: Base-Base interactions energy: -492.118 where: short stacking energy: -196.909 Base-Backbone interact. energy: -0.419 local terms energy: -217.703007 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -35.388 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: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -669.528880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.528880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.528880 (E_RNA) where: Base-Base interactions energy: -460.029 where: short stacking energy: -186.882 Base-Backbone interact. energy: -1.985 local terms energy: -207.515068 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -649.455434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.455434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.455434 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -204.948 Base-Backbone interact. energy: -0.586 local terms energy: -206.324592 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -54.970 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -664.129082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.129082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.129082 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -203.215 Base-Backbone interact. energy: 1.054 local terms energy: -228.099077 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -66.922 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: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -601.462262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.462262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.462262 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -186.396 Base-Backbone interact. energy: -0.171 local terms energy: -189.409971 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -51.036 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: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -582.811691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811691 (E_RNA) where: Base-Base interactions energy: -398.872 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.894 local terms energy: -183.045299 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -477.228413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.228413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.228413 (E_RNA) where: Base-Base interactions energy: -294.511 where: short stacking energy: -121.748 Base-Backbone interact. energy: -0.651 local terms energy: -182.067190 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -33.393 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -398.239083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.239083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.239083 (E_RNA) where: Base-Base interactions energy: -249.308 where: short stacking energy: -123.551 Base-Backbone interact. energy: 0.824 local terms energy: -149.755017 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -360.373201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.373201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.373201 (E_RNA) where: Base-Base interactions energy: -216.693 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.778 local terms energy: -142.902314 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -188.063864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.063864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.063864 (E_RNA) where: Base-Base interactions energy: -55.647 where: short stacking energy: -53.938 Base-Backbone interact. energy: -0.384 local terms energy: -132.032282 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -715.561347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.561347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.561347 (E_RNA) where: Base-Base interactions energy: -489.892 where: short stacking energy: -206.557 Base-Backbone interact. energy: -0.440 local terms energy: -225.228929 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -691.297218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.297218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.297218 (E_RNA) where: Base-Base interactions energy: -474.140 where: short stacking energy: -212.466 Base-Backbone interact. energy: 1.047 local terms energy: -218.204178 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -671.807642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.807642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.807642 (E_RNA) where: Base-Base interactions energy: -443.711 where: short stacking energy: -202.956 Base-Backbone interact. energy: 3.225 local terms energy: -231.321669 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -27.955 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -652.494443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.494443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.494443 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -195.919 Base-Backbone interact. energy: -1.593 local terms energy: -217.185007 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -62.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -586.311901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311901 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -172.088 Base-Backbone interact. energy: 0.887 local terms energy: -177.714161 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -582.645093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645093 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -178.581 Base-Backbone interact. energy: -0.824 local terms energy: -183.342284 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -456.215262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.215262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.215262 (E_RNA) where: Base-Base interactions energy: -284.302 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.936 local terms energy: -170.977174 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -390.262355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.262355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.262355 (E_RNA) where: Base-Base interactions energy: -238.724 where: short stacking energy: -111.247 Base-Backbone interact. energy: -1.427 local terms energy: -150.111584 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -24.809 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -379.468036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.468036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.468036 (E_RNA) where: Base-Base interactions energy: -234.810 where: short stacking energy: -120.368 Base-Backbone interact. energy: -1.200 local terms energy: -143.458337 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -183.274841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.274841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.274841 (E_RNA) where: Base-Base interactions energy: -73.658 where: short stacking energy: -56.701 Base-Backbone interact. energy: 0.754 local terms energy: -110.370788 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -2.176 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -707.676272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.676272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.676272 (E_RNA) where: Base-Base interactions energy: -496.308 where: short stacking energy: -215.855 Base-Backbone interact. energy: -0.538 local terms energy: -210.829667 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -63.436 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -691.391954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.391954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.391954 (E_RNA) where: Base-Base interactions energy: -480.204 where: short stacking energy: -196.828 Base-Backbone interact. energy: 1.069 local terms energy: -212.257066 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -693.244525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.244525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.244525 (E_RNA) where: Base-Base interactions energy: -461.881 where: short stacking energy: -213.755 Base-Backbone interact. energy: -0.227 local terms energy: -231.136528 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -72.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -626.200028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.200028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.200028 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -181.408 Base-Backbone interact. energy: -0.620 local terms energy: -188.894341 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -624.870830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.870830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.870830 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -187.581 Base-Backbone interact. energy: -0.101 local terms energy: -197.801242 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -558.488173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.488173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.488173 (E_RNA) where: Base-Base interactions energy: -372.416 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.155 local terms energy: -185.917370 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -481.383509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.383509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.383509 (E_RNA) where: Base-Base interactions energy: -300.320 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.197 local terms energy: -180.866649 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -382.960909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.960909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.960909 (E_RNA) where: Base-Base interactions energy: -224.677 where: short stacking energy: -104.227 Base-Backbone interact. energy: -0.648 local terms energy: -157.636107 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -358.509201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.509201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.509201 (E_RNA) where: Base-Base interactions energy: -208.381 where: short stacking energy: -118.445 Base-Backbone interact. energy: 0.149 local terms energy: -150.277858 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -177.894246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.894246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.894246 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -51.912 Base-Backbone interact. energy: -0.477 local terms energy: -117.137063 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -696.085092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.085092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.085092 (E_RNA) where: Base-Base interactions energy: -481.722 where: short stacking energy: -196.451 Base-Backbone interact. energy: 2.603 local terms energy: -216.966174 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -54.144 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -702.605399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.605399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.605399 (E_RNA) where: Base-Base interactions energy: -492.151 where: short stacking energy: -212.912 Base-Backbone interact. energy: -1.318 local terms energy: -209.136202 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -682.545941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.545941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.545941 (E_RNA) where: Base-Base interactions energy: -463.558 where: short stacking energy: -210.268 Base-Backbone interact. energy: 0.004 local terms energy: -218.991921 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -29.069 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: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -634.847661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.847661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.847661 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -195.107 Base-Backbone interact. energy: -1.303 local terms energy: -211.199528 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -60.123 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -642.927638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.927638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.927638 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -186.713 Base-Backbone interact. energy: 1.287 local terms energy: -207.905466 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -573.267080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.267080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.267080 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.438 local terms energy: -183.461895 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -464.043430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.043430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.043430 (E_RNA) where: Base-Base interactions energy: -307.276 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.662 local terms energy: -156.105341 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -340.665588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.665588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.665588 (E_RNA) where: Base-Base interactions energy: -197.179 where: short stacking energy: -96.390 Base-Backbone interact. energy: -1.320 local terms energy: -142.167372 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -339.198245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.198245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.198245 (E_RNA) where: Base-Base interactions energy: -188.765 where: short stacking energy: -96.139 Base-Backbone interact. energy: -0.546 local terms energy: -149.887886 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -168.458506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.458506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.458506 (E_RNA) where: Base-Base interactions energy: -56.032 where: short stacking energy: -50.009 Base-Backbone interact. energy: -0.522 local terms energy: -111.904290 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: 2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -695.079680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.079680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.079680 (E_RNA) where: Base-Base interactions energy: -482.900 where: short stacking energy: -202.374 Base-Backbone interact. energy: -0.254 local terms energy: -211.926502 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -57.288 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: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -693.001505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.001505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.001505 (E_RNA) where: Base-Base interactions energy: -458.576 where: short stacking energy: -205.610 Base-Backbone interact. energy: 0.149 local terms energy: -234.574453 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -67.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -692.302367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.302367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.302367 (E_RNA) where: Base-Base interactions energy: -478.483 where: short stacking energy: -201.895 Base-Backbone interact. energy: -0.671 local terms energy: -213.149053 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -60.441 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -638.357164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.357164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.357164 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -193.342 Base-Backbone interact. energy: -0.757 local terms energy: -209.672320 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -57.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -619.132154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.132154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.132154 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -196.625 Base-Backbone interact. energy: -0.429 local terms energy: -209.611141 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -61.373 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: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -593.007291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.007291 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.300 local terms energy: -195.753851 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.442 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -489.427254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.427254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.427254 (E_RNA) where: Base-Base interactions energy: -312.009 where: short stacking energy: -135.650 Base-Backbone interact. energy: -0.302 local terms energy: -177.115866 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -27.655 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: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -366.709701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.709701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.709701 (E_RNA) where: Base-Base interactions energy: -226.402 where: short stacking energy: -111.851 Base-Backbone interact. energy: -0.345 local terms energy: -139.963225 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -352.773690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.773690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.773690 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -97.937 Base-Backbone interact. energy: 0.656 local terms energy: -136.409276 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -11.238 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -174.280949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.280949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.280949 (E_RNA) where: Base-Base interactions energy: -63.073 where: short stacking energy: -59.405 Base-Backbone interact. energy: -0.501 local terms energy: -110.706534 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: 2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -706.930693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.930693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.930693 (E_RNA) where: Base-Base interactions energy: -464.453 where: short stacking energy: -208.559 Base-Backbone interact. energy: -0.311 local terms energy: -242.166733 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -67.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -690.940619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.940619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.940619 (E_RNA) where: Base-Base interactions energy: -477.045 where: short stacking energy: -193.716 Base-Backbone interact. energy: -0.408 local terms energy: -213.487302 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -56.720 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -666.897542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.897542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.897542 (E_RNA) where: Base-Base interactions energy: -457.450 where: short stacking energy: -191.131 Base-Backbone interact. energy: -1.754 local terms energy: -207.693549 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -645.888308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.888308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.888308 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -194.965 Base-Backbone interact. energy: -0.037 local terms energy: -208.676039 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -637.901050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.901050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.901050 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -196.731 Base-Backbone interact. energy: -0.263 local terms energy: -202.998926 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -583.706114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706114 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -168.089 Base-Backbone interact. energy: 0.262 local terms energy: -190.485927 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -401.240017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.240017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.240017 (E_RNA) where: Base-Base interactions energy: -233.309 where: short stacking energy: -107.404 Base-Backbone interact. energy: 0.507 local terms energy: -168.437746 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -472.493316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.493316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.493316 (E_RNA) where: Base-Base interactions energy: -312.950 where: short stacking energy: -143.937 Base-Backbone interact. energy: -1.042 local terms energy: -158.501966 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -397.479394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.479394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.479394 (E_RNA) where: Base-Base interactions energy: -242.206 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.177 local terms energy: -155.095642 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -171.890457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.890457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.890457 (E_RNA) where: Base-Base interactions energy: -67.826 where: short stacking energy: -66.955 Base-Backbone interact. energy: -0.079 local terms energy: -103.984713 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -701.451192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.451192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.451192 (E_RNA) where: Base-Base interactions energy: -471.258 where: short stacking energy: -214.282 Base-Backbone interact. energy: -0.246 local terms energy: -229.946527 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -66.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -687.910667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.910667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.910667 (E_RNA) where: Base-Base interactions energy: -468.868 where: short stacking energy: -207.754 Base-Backbone interact. energy: -1.111 local terms energy: -217.931350 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -670.337150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.337150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.337150 (E_RNA) where: Base-Base interactions energy: -481.856 where: short stacking energy: -195.609 Base-Backbone interact. energy: -0.638 local terms energy: -187.842387 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -54.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -663.782156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.782156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.782156 (E_RNA) where: Base-Base interactions energy: -456.126 where: short stacking energy: -194.881 Base-Backbone interact. energy: -0.762 local terms energy: -206.893803 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -59.644 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -614.549430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.549430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.549430 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -179.630 Base-Backbone interact. energy: -0.471 local terms energy: -216.959836 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -596.680413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.680413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.680413 (E_RNA) where: Base-Base interactions energy: -397.830 where: short stacking energy: -177.622 Base-Backbone interact. energy: -0.433 local terms energy: -198.417506 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -417.006681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.006681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.006681 (E_RNA) where: Base-Base interactions energy: -272.947 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.292 local terms energy: -143.767476 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -471.872351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.872351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.872351 (E_RNA) where: Base-Base interactions energy: -304.411 where: short stacking energy: -134.888 Base-Backbone interact. energy: -1.079 local terms energy: -166.382514 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -32.504 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: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -384.769987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.769987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.769987 (E_RNA) where: Base-Base interactions energy: -235.388 where: short stacking energy: -121.038 Base-Backbone interact. energy: -0.346 local terms energy: -149.036646 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -185.435397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.435397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.435397 (E_RNA) where: Base-Base interactions energy: -73.722 where: short stacking energy: -65.987 Base-Backbone interact. energy: -1.546 local terms energy: -110.166640 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -0.533 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -703.369386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.369386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.369386 (E_RNA) where: Base-Base interactions energy: -474.790 where: short stacking energy: -191.955 Base-Backbone interact. energy: -0.642 local terms energy: -227.937314 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -59.261 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: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -696.334598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.334598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.334598 (E_RNA) where: Base-Base interactions energy: -468.495 where: short stacking energy: -219.908 Base-Backbone interact. energy: -0.010 local terms energy: -227.829796 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -67.099 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: 248 Temperature: 1.000000 Total energy: -675.487099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.487099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.487099 (E_RNA) where: Base-Base interactions energy: -475.867 where: short stacking energy: -205.222 Base-Backbone interact. energy: 2.704 local terms energy: -202.324192 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -637.138811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.138811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.138811 (E_RNA) where: Base-Base interactions energy: -445.183 where: short stacking energy: -196.616 Base-Backbone interact. energy: -0.421 local terms energy: -191.535376 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -58.708 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: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -615.290627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.290627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.290627 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -194.317 Base-Backbone interact. energy: -0.163 local terms energy: -203.818740 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -57.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -578.461873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.461873 (E_RNA) where: Base-Base interactions energy: -376.974 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.370 local terms energy: -201.117663 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -53.466 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -448.818856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.818856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.818856 (E_RNA) where: Base-Base interactions energy: -278.065 where: short stacking energy: -143.476 Base-Backbone interact. energy: -0.080 local terms energy: -170.673963 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -38.798 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -413.205651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.205651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.205651 (E_RNA) where: Base-Base interactions energy: -273.873 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.215 local terms energy: -139.117140 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -342.729666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.729666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.729666 (E_RNA) where: Base-Base interactions energy: -207.811 where: short stacking energy: -101.695 Base-Backbone interact. energy: -0.227 local terms energy: -134.691581 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -16.709 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: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -201.796701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.796701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.796701 (E_RNA) where: Base-Base interactions energy: -81.394 where: short stacking energy: -57.186 Base-Backbone interact. energy: -0.533 local terms energy: -119.869806 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -681.546480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.546480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.546480 (E_RNA) where: Base-Base interactions energy: -464.474 where: short stacking energy: -186.367 Base-Backbone interact. energy: -0.609 local terms energy: -216.463031 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -52.204 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: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -696.973373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.973373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.973373 (E_RNA) where: Base-Base interactions energy: -469.315 where: short stacking energy: -229.271 Base-Backbone interact. energy: -0.730 local terms energy: -226.927432 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -72.887 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: 249 Temperature: 1.000000 Total energy: -673.499679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.499679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.499679 (E_RNA) where: Base-Base interactions energy: -473.072 where: short stacking energy: -203.889 Base-Backbone interact. energy: 0.211 local terms energy: -200.638789 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -56.464 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: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -618.621264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.621264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.621264 (E_RNA) where: Base-Base interactions energy: -409.826 where: short stacking energy: -193.153 Base-Backbone interact. energy: -0.352 local terms energy: -208.442653 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -54.471 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: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -653.590596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.590596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.590596 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -211.643 Base-Backbone interact. energy: -0.523 local terms energy: -206.601480 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -61.500 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -571.216115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.216115 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.909 local terms energy: -182.793941 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.757 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: 249 Temperature: 1.200000 Total energy: -478.263953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.263953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.263953 (E_RNA) where: Base-Base interactions energy: -289.934 where: short stacking energy: -156.124 Base-Backbone interact. energy: 1.691 local terms energy: -190.021230 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.027 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -433.823728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.823728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.823728 (E_RNA) where: Base-Base interactions energy: -277.574 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.995 local terms energy: -155.254881 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -323.906721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.906721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.906721 (E_RNA) where: Base-Base interactions energy: -186.729 where: short stacking energy: -95.264 Base-Backbone interact. energy: -0.708 local terms energy: -136.469733 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -12.522 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: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -184.160400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.160400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.160400 (E_RNA) where: Base-Base interactions energy: -59.677 where: short stacking energy: -44.994 Base-Backbone interact. energy: 0.716 local terms energy: -125.199907 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -5.396 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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -712.879239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.879239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.879239 (E_RNA) where: Base-Base interactions energy: -480.210 where: short stacking energy: -221.681 Base-Backbone interact. energy: -0.028 local terms energy: -232.640969 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -72.209 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -657.576524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.576524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.576524 (E_RNA) where: Base-Base interactions energy: -448.867 where: short stacking energy: -194.324 Base-Backbone interact. energy: -0.801 local terms energy: -207.908561 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -666.391492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.391492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.391492 (E_RNA) where: Base-Base interactions energy: -472.916 where: short stacking energy: -192.066 Base-Backbone interact. energy: -0.152 local terms energy: -193.323517 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -618.101590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.101590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.101590 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -188.092 Base-Backbone interact. energy: -0.801 local terms energy: -218.003352 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -662.118315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.118315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.118315 (E_RNA) where: Base-Base interactions energy: -445.702 where: short stacking energy: -210.120 Base-Backbone interact. energy: -0.331 local terms energy: -216.085285 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -589.954714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.954714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954714 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -175.382 Base-Backbone interact. energy: -0.121 local terms energy: -192.319218 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -464.511821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.511821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.511821 (E_RNA) where: Base-Base interactions energy: -302.880 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.495 local terms energy: -161.136524 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -403.135377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.135377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.135377 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -130.638 Base-Backbone interact. energy: 0.001 local terms energy: -155.099385 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -26.750 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: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -391.518467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.518467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.518467 (E_RNA) where: Base-Base interactions energy: -236.394 where: short stacking energy: -115.684 Base-Backbone interact. energy: 0.544 local terms energy: -155.668229 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -181.273065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.273065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.273065 (E_RNA) where: Base-Base interactions energy: -58.504 where: short stacking energy: -55.651 Base-Backbone interact. energy: -0.265 local terms energy: -122.504268 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -704.401311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.401311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.401311 (E_RNA) where: Base-Base interactions energy: -474.634 where: short stacking energy: -225.168 Base-Backbone interact. energy: -0.742 local terms energy: -229.025316 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -71.631 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -676.789746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.789746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.789746 (E_RNA) where: Base-Base interactions energy: -465.858 where: short stacking energy: -199.404 Base-Backbone interact. energy: -0.552 local terms energy: -210.379646 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -62.158 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -647.498899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.498899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.498899 (E_RNA) where: Base-Base interactions energy: -457.517 where: short stacking energy: -188.633 Base-Backbone interact. energy: 1.533 local terms energy: -191.515151 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -635.716676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.716676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.716676 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -188.368 Base-Backbone interact. energy: 0.913 local terms energy: -203.382913 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -55.830 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -625.954794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.954794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.954794 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -186.890 Base-Backbone interact. energy: -0.744 local terms energy: -196.678518 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -29.590 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -585.194459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194459 (E_RNA) where: Base-Base interactions energy: -385.918 where: short stacking energy: -181.519 Base-Backbone interact. energy: -0.328 local terms energy: -198.948590 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.218 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -457.200758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.200758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.200758 (E_RNA) where: Base-Base interactions energy: -269.044 where: short stacking energy: -143.131 Base-Backbone interact. energy: -0.176 local terms energy: -187.980675 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -414.899923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.899923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.899923 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.333 local terms energy: -149.511419 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -409.928101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.928101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.928101 (E_RNA) where: Base-Base interactions energy: -251.623 where: short stacking energy: -130.615 Base-Backbone interact. energy: 0.142 local terms energy: -158.447246 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -210.195651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.195651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.195651 (E_RNA) where: Base-Base interactions energy: -79.224 where: short stacking energy: -57.437 Base-Backbone interact. energy: -0.026 local terms energy: -130.945485 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: 1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -707.204629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.204629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.204629 (E_RNA) where: Base-Base interactions energy: -471.060 where: short stacking energy: -223.581 Base-Backbone interact. energy: -0.014 local terms energy: -236.130618 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -32.407 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: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -674.409577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.409577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.409577 (E_RNA) where: Base-Base interactions energy: -458.850 where: short stacking energy: -194.345 Base-Backbone interact. energy: -0.954 local terms energy: -214.605738 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -21.538 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -647.440391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.440391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.440391 (E_RNA) where: Base-Base interactions energy: -451.383 where: short stacking energy: -174.677 Base-Backbone interact. energy: -1.708 local terms energy: -194.349962 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -639.074403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.074403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.074403 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -199.956 Base-Backbone interact. energy: -0.072 local terms energy: -209.163680 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -600.715192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715192 (E_RNA) where: Base-Base interactions energy: -397.390 where: short stacking energy: -173.725 Base-Backbone interact. energy: -0.294 local terms energy: -203.031581 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -577.912051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.912051 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -169.908 Base-Backbone interact. energy: -1.259 local terms energy: -197.528338 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -49.858 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -466.496494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.496494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.496494 (E_RNA) where: Base-Base interactions energy: -316.622 where: short stacking energy: -154.713 Base-Backbone interact. energy: -1.011 local terms energy: -148.863253 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -381.452317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.452317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.452317 (E_RNA) where: Base-Base interactions energy: -237.948 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.534 local terms energy: -142.970560 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -409.551181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.551181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.551181 (E_RNA) where: Base-Base interactions energy: -238.213 where: short stacking energy: -120.773 Base-Backbone interact. energy: -1.647 local terms energy: -169.691323 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -234.470070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.470070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.470070 (E_RNA) where: Base-Base interactions energy: -116.269 where: short stacking energy: -69.421 Base-Backbone interact. energy: -0.532 local terms energy: -117.669479 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: 1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -697.018074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.018074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.018074 (E_RNA) where: Base-Base interactions energy: -454.893 where: short stacking energy: -218.242 Base-Backbone interact. energy: -0.225 local terms energy: -241.900171 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -73.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -654.620615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.620615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.620615 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -188.604 Base-Backbone interact. energy: -0.267 local terms energy: -222.112125 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -59.432 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: 253 Temperature: 1.000000 Total energy: -670.515012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.515012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.515012 (E_RNA) where: Base-Base interactions energy: -458.424 where: short stacking energy: -195.250 Base-Backbone interact. energy: -1.072 local terms energy: -211.019516 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -641.549474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.549474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.549474 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -192.731 Base-Backbone interact. energy: -0.131 local terms energy: -218.626073 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -592.774138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774138 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -184.915 Base-Backbone interact. energy: -1.815 local terms energy: -192.424316 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -585.535319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.535319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.535319 (E_RNA) where: Base-Base interactions energy: -400.011 where: short stacking energy: -184.948 Base-Backbone interact. energy: -0.525 local terms energy: -184.999268 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -464.666330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.666330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.666330 (E_RNA) where: Base-Base interactions energy: -293.878 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.369 local terms energy: -170.419172 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -442.107044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.107044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.107044 (E_RNA) where: Base-Base interactions energy: -268.363 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.066 local terms energy: -173.677305 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -373.686073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.686073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.686073 (E_RNA) where: Base-Base interactions energy: -223.642 where: short stacking energy: -107.392 Base-Backbone interact. energy: -0.364 local terms energy: -149.679762 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -191.964924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.964924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.964924 (E_RNA) where: Base-Base interactions energy: -73.772 where: short stacking energy: -66.583 Base-Backbone interact. energy: 1.412 local terms energy: -119.605501 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -4.426 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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -701.448686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.448686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.448686 (E_RNA) where: Base-Base interactions energy: -461.367 where: short stacking energy: -208.128 Base-Backbone interact. energy: -0.667 local terms energy: -239.415093 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -667.303213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.303213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.303213 (E_RNA) where: Base-Base interactions energy: -459.393 where: short stacking energy: -202.068 Base-Backbone interact. energy: -0.547 local terms energy: -207.363283 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -62.887 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -653.341952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.341952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.341952 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -194.676 Base-Backbone interact. energy: -0.444 local terms energy: -217.335666 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -64.416 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: 254 Temperature: 1.050000 Total energy: -650.104747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.104747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.104747 (E_RNA) where: Base-Base interactions energy: -447.395 where: short stacking energy: -180.078 Base-Backbone interact. energy: 0.227 local terms energy: -202.936790 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -583.031991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031991 (E_RNA) where: Base-Base interactions energy: -387.021 where: short stacking energy: -183.009 Base-Backbone interact. energy: -0.646 local terms energy: -195.364848 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -48.825 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: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -549.108451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.108451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.108451 (E_RNA) where: Base-Base interactions energy: -359.439 where: short stacking energy: -168.285 Base-Backbone interact. energy: 0.834 local terms energy: -190.503534 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -48.189 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: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -459.133079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.133079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.133079 (E_RNA) where: Base-Base interactions energy: -283.913 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.646 local terms energy: -174.573997 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -37.855 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -429.055317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.055317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.055317 (E_RNA) where: Base-Base interactions energy: -262.797 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.961 local terms energy: -165.297460 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -378.163193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.163193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.163193 (E_RNA) where: Base-Base interactions energy: -236.175 where: short stacking energy: -108.435 Base-Backbone interact. energy: -1.021 local terms energy: -140.966990 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -198.699745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.699745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.699745 (E_RNA) where: Base-Base interactions energy: -68.699 where: short stacking energy: -59.950 Base-Backbone interact. energy: 0.590 local terms energy: -130.590342 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: 6.799 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: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -703.628723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.628723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.628723 (E_RNA) where: Base-Base interactions energy: -472.308 where: short stacking energy: -210.321 Base-Backbone interact. energy: -1.474 local terms energy: -229.846729 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -60.980 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -682.835237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.835237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.835237 (E_RNA) where: Base-Base interactions energy: -468.870 where: short stacking energy: -196.699 Base-Backbone interact. energy: -0.543 local terms energy: -213.421838 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -23.607 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -623.480500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.480500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.480500 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -197.480 Base-Backbone interact. energy: -0.753 local terms energy: -206.519014 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -56.290 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: 255 Temperature: 1.050000 Total energy: -639.929846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.929846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.929846 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -176.989 Base-Backbone interact. energy: -0.132 local terms energy: -207.498512 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -53.499 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: 255 Temperature: 1.100000 Total energy: -582.328087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.328087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.328087 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.356 local terms energy: -189.116704 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.232 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: 255 Temperature: 1.150000 Total energy: -554.559968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.559968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.559968 (E_RNA) where: Base-Base interactions energy: -358.392 where: short stacking energy: -174.203 Base-Backbone interact. energy: 0.160 local terms energy: -196.328776 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -52.584 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: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -460.733693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.733693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.733693 (E_RNA) where: Base-Base interactions energy: -295.931 where: short stacking energy: -146.227 Base-Backbone interact. energy: 0.393 local terms energy: -165.195605 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -433.731872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.731872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.731872 (E_RNA) where: Base-Base interactions energy: -273.186 where: short stacking energy: -125.127 Base-Backbone interact. energy: -0.412 local terms energy: -160.134074 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -29.941 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -347.740265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.740265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.740265 (E_RNA) where: Base-Base interactions energy: -210.542 where: short stacking energy: -102.476 Base-Backbone interact. energy: 0.556 local terms energy: -137.754382 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -14.727 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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -186.017784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.017784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.017784 (E_RNA) where: Base-Base interactions energy: -65.860 where: short stacking energy: -47.692 Base-Backbone interact. energy: -0.279 local terms energy: -119.879272 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: 12.513 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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -704.066337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.066337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.066337 (E_RNA) where: Base-Base interactions energy: -468.841 where: short stacking energy: -225.106 Base-Backbone interact. energy: -0.977 local terms energy: -234.248384 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -73.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -678.216615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.216615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.216615 (E_RNA) where: Base-Base interactions energy: -467.806 where: short stacking energy: -193.335 Base-Backbone interact. energy: -0.930 local terms energy: -209.480284 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -30.446 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: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -670.532785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.532785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.532785 (E_RNA) where: Base-Base interactions energy: -469.596 where: short stacking energy: -196.504 Base-Backbone interact. energy: -0.265 local terms energy: -200.671678 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -644.543862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.543862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.543862 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -203.026 Base-Backbone interact. energy: 0.233 local terms energy: -215.159830 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -63.819 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -581.576531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.576531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576531 (E_RNA) where: Base-Base interactions energy: -380.386 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.849 local terms energy: -200.341267 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -556.295306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295306 (E_RNA) where: Base-Base interactions energy: -361.822 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.842 local terms energy: -193.632124 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -464.617048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.617048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.617048 (E_RNA) where: Base-Base interactions energy: -289.295 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.042 local terms energy: -175.279515 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -350.336415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.336415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.336415 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -100.137 Base-Backbone interact. energy: -0.145 local terms energy: -149.111959 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -183.192733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.192733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.192733 (E_RNA) where: Base-Base interactions energy: -64.837 where: short stacking energy: -42.702 Base-Backbone interact. energy: 2.397 local terms energy: -120.752877 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: 2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -332.162971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.162971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.162971 (E_RNA) where: Base-Base interactions energy: -197.967 where: short stacking energy: -87.651 Base-Backbone interact. energy: -0.938 local terms energy: -133.258154 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -697.964504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.964504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.964504 (E_RNA) where: Base-Base interactions energy: -467.060 where: short stacking energy: -222.195 Base-Backbone interact. energy: -0.041 local terms energy: -230.863518 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -68.371 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: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -673.498345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.498345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.498345 (E_RNA) where: Base-Base interactions energy: -455.716 where: short stacking energy: -199.533 Base-Backbone interact. energy: -0.678 local terms energy: -217.104179 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -59.131 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -658.155010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.155010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.155010 (E_RNA) where: Base-Base interactions energy: -457.810 where: short stacking energy: -177.172 Base-Backbone interact. energy: -0.853 local terms energy: -199.492032 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -34.048 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: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -644.384875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.384875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.384875 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -192.999 Base-Backbone interact. energy: -0.066 local terms energy: -236.519783 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -33.553 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -577.505838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505838 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -161.307 Base-Backbone interact. energy: -1.353 local terms energy: -172.969764 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -541.992396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.992396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.992396 (E_RNA) where: Base-Base interactions energy: -354.499 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.202 local terms energy: -187.291901 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -455.962273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.962273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.962273 (E_RNA) where: Base-Base interactions energy: -296.841 where: short stacking energy: -125.269 Base-Backbone interact. energy: -0.265 local terms energy: -158.856054 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -350.980303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.980303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.980303 (E_RNA) where: Base-Base interactions energy: -198.031 where: short stacking energy: -104.316 Base-Backbone interact. energy: 1.013 local terms energy: -153.962525 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -216.275790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.275790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.275790 (E_RNA) where: Base-Base interactions energy: -95.755 where: short stacking energy: -65.989 Base-Backbone interact. energy: 1.815 local terms energy: -122.335278 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -13.824 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -345.421734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.421734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.421734 (E_RNA) where: Base-Base interactions energy: -208.508 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.796 local terms energy: -136.118035 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -701.760988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.760988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.760988 (E_RNA) where: Base-Base interactions energy: -461.091 where: short stacking energy: -222.861 Base-Backbone interact. energy: -0.702 local terms energy: -239.968357 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -668.652142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.652142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.652142 (E_RNA) where: Base-Base interactions energy: -462.527 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.390 local terms energy: -205.735030 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -54.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -676.794166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.794166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.794166 (E_RNA) where: Base-Base interactions energy: -454.175 where: short stacking energy: -191.444 Base-Backbone interact. energy: -0.523 local terms energy: -222.096069 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -62.993 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -622.476712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.476712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.476712 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -190.320 Base-Backbone interact. energy: -1.772 local terms energy: -202.335075 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -27.534 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: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -616.977478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.977478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.977478 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.495 local terms energy: -193.937217 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -538.221904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.221904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.221904 (E_RNA) where: Base-Base interactions energy: -350.441 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.651 local terms energy: -187.129928 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -43.694 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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -477.747612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.747612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.747612 (E_RNA) where: Base-Base interactions energy: -321.678 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.723 local terms energy: -155.346466 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -41.376 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: 258 Temperature: 1.250000 Total energy: -355.777970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.777970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.777970 (E_RNA) where: Base-Base interactions energy: -200.586 where: short stacking energy: -111.599 Base-Backbone interact. energy: 0.148 local terms energy: -155.340213 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -370.569203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.569203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.569203 (E_RNA) where: Base-Base interactions energy: -219.722 where: short stacking energy: -103.515 Base-Backbone interact. energy: -0.203 local terms energy: -150.644458 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -187.016076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.016076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.016076 (E_RNA) where: Base-Base interactions energy: -69.636 where: short stacking energy: -54.130 Base-Backbone interact. energy: 1.385 local terms energy: -118.764671 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -713.729313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.729313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.729313 (E_RNA) where: Base-Base interactions energy: -472.580 where: short stacking energy: -225.253 Base-Backbone interact. energy: -0.815 local terms energy: -240.334309 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -695.390401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.390401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.390401 (E_RNA) where: Base-Base interactions energy: -472.028 where: short stacking energy: -199.673 Base-Backbone interact. energy: -0.224 local terms energy: -223.137916 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -668.388817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.388817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.388817 (E_RNA) where: Base-Base interactions energy: -464.582 where: short stacking energy: -201.313 Base-Backbone interact. energy: -0.617 local terms energy: -203.189120 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -53.899 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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -656.252140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.252140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.252140 (E_RNA) where: Base-Base interactions energy: -454.015 where: short stacking energy: -186.064 Base-Backbone interact. energy: -0.202 local terms energy: -202.035132 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -599.129521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.129521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129521 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -180.352 Base-Backbone interact. energy: -1.096 local terms energy: -187.769703 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -54.613 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -508.569457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.569457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569457 (E_RNA) where: Base-Base interactions energy: -339.673 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.492 local terms energy: -168.404880 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -29.262 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -571.059304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059304 (E_RNA) where: Base-Base interactions energy: -387.806 where: short stacking energy: -170.507 Base-Backbone interact. energy: -1.029 local terms energy: -182.224227 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -357.301166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.301166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.301166 (E_RNA) where: Base-Base interactions energy: -209.484 where: short stacking energy: -109.249 Base-Backbone interact. energy: -0.477 local terms energy: -147.340200 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -28.495 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -357.059469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.059469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.059469 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -97.311 Base-Backbone interact. energy: -0.469 local terms energy: -145.184111 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -193.455152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.455152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.455152 (E_RNA) where: Base-Base interactions energy: -69.076 where: short stacking energy: -68.170 Base-Backbone interact. energy: -0.093 local terms energy: -124.286181 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -7.631 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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -703.500978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.500978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.500978 (E_RNA) where: Base-Base interactions energy: -475.983 where: short stacking energy: -224.500 Base-Backbone interact. energy: -0.091 local terms energy: -227.426827 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -65.393 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -662.980831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.980831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.980831 (E_RNA) where: Base-Base interactions energy: -446.915 where: short stacking energy: -191.600 Base-Backbone interact. energy: -1.545 local terms energy: -214.521061 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -58.485 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -643.556124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.556124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.556124 (E_RNA) where: Base-Base interactions energy: -449.557 where: short stacking energy: -173.278 Base-Backbone interact. energy: 1.313 local terms energy: -195.311505 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -53.086 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: 260 Temperature: 1.050000 Total energy: -628.069088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.069088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069088 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -183.430 Base-Backbone interact. energy: -0.445 local terms energy: -191.808610 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -611.956140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.956140 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -178.607 Base-Backbone interact. energy: -0.588 local terms energy: -200.346265 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -50.636 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -521.851928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.851928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.851928 (E_RNA) where: Base-Base interactions energy: -350.974 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.895 local terms energy: -169.983177 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -546.458257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.458257 (E_RNA) where: Base-Base interactions energy: -362.663 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.260 local terms energy: -183.535302 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -46.740 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: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -362.142040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.142040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.142040 (E_RNA) where: Base-Base interactions energy: -196.969 where: short stacking energy: -102.458 Base-Backbone interact. energy: -0.282 local terms energy: -164.891385 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -362.436238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.436238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.436238 (E_RNA) where: Base-Base interactions energy: -222.878 where: short stacking energy: -112.853 Base-Backbone interact. energy: -0.115 local terms energy: -139.442879 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -184.048600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.048600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.048600 (E_RNA) where: Base-Base interactions energy: -71.163 where: short stacking energy: -61.372 Base-Backbone interact. energy: 0.250 local terms energy: -113.135482 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: 5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -706.681172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.681172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.681172 (E_RNA) where: Base-Base interactions energy: -476.702 where: short stacking energy: -215.700 Base-Backbone interact. energy: -0.086 local terms energy: -229.893629 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -676.298716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.298716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.298716 (E_RNA) where: Base-Base interactions energy: -467.447 where: short stacking energy: -205.292 Base-Backbone interact. energy: -0.284 local terms energy: -208.566936 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -661.909497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.909497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.909497 (E_RNA) where: Base-Base interactions energy: -452.033 where: short stacking energy: -173.775 Base-Backbone interact. energy: -1.114 local terms energy: -208.762602 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -61.599 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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -617.517229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.517229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.517229 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -180.419 Base-Backbone interact. energy: -0.559 local terms energy: -191.695249 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -28.899 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -644.615342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.615342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.615342 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -199.958 Base-Backbone interact. energy: 0.250 local terms energy: -214.841034 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -548.561318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561318 (E_RNA) where: Base-Base interactions energy: -350.089 where: short stacking energy: -172.898 Base-Backbone interact. energy: -1.267 local terms energy: -197.204779 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -507.294110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.294110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.294110 (E_RNA) where: Base-Base interactions energy: -332.724 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.312 local terms energy: -174.257850 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -363.372742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.372742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.372742 (E_RNA) where: Base-Base interactions energy: -213.854 where: short stacking energy: -97.356 Base-Backbone interact. energy: 0.866 local terms energy: -150.384535 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -340.695051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.695051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.695051 (E_RNA) where: Base-Base interactions energy: -199.913 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.335 local terms energy: -140.446565 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -230.267199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.267199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.267199 (E_RNA) where: Base-Base interactions energy: -106.699 where: short stacking energy: -60.259 Base-Backbone interact. energy: 2.816 local terms energy: -126.384467 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -6.426 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -691.777438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.777438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.777438 (E_RNA) where: Base-Base interactions energy: -468.090 where: short stacking energy: -202.755 Base-Backbone interact. energy: -0.689 local terms energy: -222.998504 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -67.139 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -697.013610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.013610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.013610 (E_RNA) where: Base-Base interactions energy: -484.300 where: short stacking energy: -208.765 Base-Backbone interact. energy: 1.471 local terms energy: -214.184646 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -57.218 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -669.038558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.038558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.038558 (E_RNA) where: Base-Base interactions energy: -460.945 where: short stacking energy: -206.389 Base-Backbone interact. energy: -1.599 local terms energy: -206.493825 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -634.207661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.207661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.207661 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -195.687 Base-Backbone interact. energy: -0.121 local terms energy: -191.025888 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -55.906 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -621.466782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.466782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.466782 (E_RNA) where: Base-Base interactions energy: -419.133 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.592 local terms energy: -201.742142 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -567.901206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.901206 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.512 local terms energy: -176.005316 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -544.135679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.135679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.135679 (E_RNA) where: Base-Base interactions energy: -363.102 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.599 local terms energy: -180.434157 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -52.070 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: 262 Temperature: 1.250000 Total energy: -359.633989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.633989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.633989 (E_RNA) where: Base-Base interactions energy: -211.950 where: short stacking energy: -102.496 Base-Backbone interact. energy: -1.334 local terms energy: -146.350182 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -335.269643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.269643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.269643 (E_RNA) where: Base-Base interactions energy: -193.049 where: short stacking energy: -103.607 Base-Backbone interact. energy: 0.430 local terms energy: -142.650240 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -17.360 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -185.011140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.011140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011140 (E_RNA) where: Base-Base interactions energy: -62.909 where: short stacking energy: -57.378 Base-Backbone interact. energy: -0.104 local terms energy: -121.997585 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -685.739614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.739614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.739614 (E_RNA) where: Base-Base interactions energy: -456.312 where: short stacking energy: -212.768 Base-Backbone interact. energy: -0.088 local terms energy: -229.339383 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -64.631 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -697.434527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.434527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.434527 (E_RNA) where: Base-Base interactions energy: -480.772 where: short stacking energy: -201.306 Base-Backbone interact. energy: -1.518 local terms energy: -215.144160 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -56.417 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -655.373598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.373598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.373598 (E_RNA) where: Base-Base interactions energy: -453.742 where: short stacking energy: -182.415 Base-Backbone interact. energy: -1.579 local terms energy: -200.052255 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -664.546660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.546660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.546660 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -193.577 Base-Backbone interact. energy: -1.281 local terms energy: -225.997233 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -66.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -620.684837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.684837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.684837 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -189.194 Base-Backbone interact. energy: -0.360 local terms energy: -189.840244 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -517.489428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489428 (E_RNA) where: Base-Base interactions energy: -321.971 where: short stacking energy: -151.360 Base-Backbone interact. energy: 0.427 local terms energy: -195.945816 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -577.169413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.169413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.169413 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.188 local terms energy: -191.586911 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -44.250 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -347.572263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.572263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.572263 (E_RNA) where: Base-Base interactions energy: -192.651 where: short stacking energy: -110.019 Base-Backbone interact. energy: 0.200 local terms energy: -155.121751 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -19.887 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -342.748564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.748564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.748564 (E_RNA) where: Base-Base interactions energy: -223.985 where: short stacking energy: -97.493 Base-Backbone interact. energy: -0.262 local terms energy: -118.501046 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -173.903749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.903749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.903749 (E_RNA) where: Base-Base interactions energy: -58.909 where: short stacking energy: -48.224 Base-Backbone interact. energy: 3.537 local terms energy: -118.531195 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: 1.215 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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -712.342893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.342893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.342893 (E_RNA) where: Base-Base interactions energy: -497.227 where: short stacking energy: -199.552 Base-Backbone interact. energy: -0.821 local terms energy: -214.294794 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -691.195076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.195076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.195076 (E_RNA) where: Base-Base interactions energy: -451.380 where: short stacking energy: -220.005 Base-Backbone interact. energy: 0.215 local terms energy: -240.030541 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -71.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -654.283980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.283980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.283980 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -202.334 Base-Backbone interact. energy: -0.639 local terms energy: -217.575460 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -644.958329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.958329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.958329 (E_RNA) where: Base-Base interactions energy: -441.008 where: short stacking energy: -195.434 Base-Backbone interact. energy: -0.993 local terms energy: -202.957718 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -56.655 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -606.926687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926687 (E_RNA) where: Base-Base interactions energy: -392.416 where: short stacking energy: -182.166 Base-Backbone interact. energy: -0.868 local terms energy: -213.642089 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -536.209798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.209798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.209798 (E_RNA) where: Base-Base interactions energy: -343.406 where: short stacking energy: -152.597 Base-Backbone interact. energy: -1.254 local terms energy: -191.549084 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -45.826 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -541.960781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960781 (E_RNA) where: Base-Base interactions energy: -364.070 where: short stacking energy: -160.688 Base-Backbone interact. energy: 2.222 local terms energy: -180.112832 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -374.033290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.033290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.033290 (E_RNA) where: Base-Base interactions energy: -221.473 where: short stacking energy: -108.831 Base-Backbone interact. energy: -0.745 local terms energy: -151.815679 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -339.723054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.723054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.723054 (E_RNA) where: Base-Base interactions energy: -201.036 where: short stacking energy: -88.538 Base-Backbone interact. energy: -0.268 local terms energy: -138.419497 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -9.875 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -184.376675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.376675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.376675 (E_RNA) where: Base-Base interactions energy: -70.718 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.738 local terms energy: -112.920885 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -706.958135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.958135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.958135 (E_RNA) where: Base-Base interactions energy: -490.274 where: short stacking energy: -208.621 Base-Backbone interact. energy: -1.627 local terms energy: -215.057000 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -662.412427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.412427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.412427 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -196.118 Base-Backbone interact. energy: -0.841 local terms energy: -227.485722 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -55.161 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -668.678815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.678815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.678815 (E_RNA) where: Base-Base interactions energy: -455.557 where: short stacking energy: -214.466 Base-Backbone interact. energy: -1.012 local terms energy: -212.109618 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -626.020040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.020040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.020040 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -180.718 Base-Backbone interact. energy: -0.950 local terms energy: -207.743406 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -600.570376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.570376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570376 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -177.634 Base-Backbone interact. energy: 0.108 local terms energy: -193.067873 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -564.816347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816347 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.368 local terms energy: -176.136275 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -525.800472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.800472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.800472 (E_RNA) where: Base-Base interactions energy: -344.956 where: short stacking energy: -157.866 Base-Backbone interact. energy: 0.067 local terms energy: -180.910992 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -335.733235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.733235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.733235 (E_RNA) where: Base-Base interactions energy: -177.485 where: short stacking energy: -92.829 Base-Backbone interact. energy: -0.271 local terms energy: -157.977214 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -19.482 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -333.756509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.756509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.756509 (E_RNA) where: Base-Base interactions energy: -211.597 where: short stacking energy: -111.019 Base-Backbone interact. energy: 2.391 local terms energy: -124.550265 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -16.004 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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -187.047505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.047505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.047505 (E_RNA) where: Base-Base interactions energy: -86.822 where: short stacking energy: -71.602 Base-Backbone interact. energy: -0.528 local terms energy: -99.697619 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: 4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -717.617125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.617125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.617125 (E_RNA) where: Base-Base interactions energy: -490.968 where: short stacking energy: -197.437 Base-Backbone interact. energy: -2.406 local terms energy: -224.243233 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -30.540 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -655.032612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.032612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.032612 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -212.963 Base-Backbone interact. energy: -0.136 local terms energy: -214.251262 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -667.885811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.885811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.885811 (E_RNA) where: Base-Base interactions energy: -448.803 where: short stacking energy: -208.327 Base-Backbone interact. energy: -0.663 local terms energy: -218.420065 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -630.244987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.244987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.244987 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -178.592 Base-Backbone interact. energy: -2.368 local terms energy: -203.268736 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -54.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -621.605178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.605178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.605178 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -179.372 Base-Backbone interact. energy: -0.652 local terms energy: -207.433511 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -59.318 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -600.708142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.708142 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -180.966 Base-Backbone interact. energy: 1.970 local terms energy: -178.780005 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -40.816 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -518.407692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.407692 (E_RNA) where: Base-Base interactions energy: -338.817 where: short stacking energy: -151.584 Base-Backbone interact. energy: 3.034 local terms energy: -182.624048 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -342.795950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.795950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.795950 (E_RNA) where: Base-Base interactions energy: -199.276 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.395 local terms energy: -143.124661 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -22.163 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -199.911801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.911801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.911801 (E_RNA) where: Base-Base interactions energy: -70.063 where: short stacking energy: -65.357 Base-Backbone interact. energy: -1.220 local terms energy: -128.628248 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -339.898170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.898170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.898170 (E_RNA) where: Base-Base interactions energy: -205.959 where: short stacking energy: -111.301 Base-Backbone interact. energy: 0.109 local terms energy: -134.047604 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -18.693 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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -699.275440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.275440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.275440 (E_RNA) where: Base-Base interactions energy: -489.781 where: short stacking energy: -199.924 Base-Backbone interact. energy: -0.518 local terms energy: -208.976566 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -685.998194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.998194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.998194 (E_RNA) where: Base-Base interactions energy: -468.600 where: short stacking energy: -225.799 Base-Backbone interact. energy: 1.571 local terms energy: -218.969146 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -67.933 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: 267 Temperature: 1.000000 Total energy: -649.212835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.212835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.212835 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -206.005 Base-Backbone interact. energy: -0.105 local terms energy: -205.586073 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -613.585940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.585940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585940 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -197.278 Base-Backbone interact. energy: 0.826 local terms energy: -192.755672 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -51.718 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -586.245572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.245572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.245572 (E_RNA) where: Base-Base interactions energy: -400.052 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.972 local terms energy: -185.222160 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -611.387224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.387224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.387224 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -188.910 Base-Backbone interact. energy: -0.415 local terms energy: -171.469817 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -46.210 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: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -525.493967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.493967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.493967 (E_RNA) where: Base-Base interactions energy: -338.310 where: short stacking energy: -141.910 Base-Backbone interact. energy: 0.158 local terms energy: -187.341717 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -346.866705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.866705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.866705 (E_RNA) where: Base-Base interactions energy: -210.405 where: short stacking energy: -99.523 Base-Backbone interact. energy: -0.611 local terms energy: -135.851498 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -13.843 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -197.891211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.891211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.891211 (E_RNA) where: Base-Base interactions energy: -77.507 where: short stacking energy: -74.083 Base-Backbone interact. energy: -0.640 local terms energy: -119.744308 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -5.388 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -330.593456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.593456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.593456 (E_RNA) where: Base-Base interactions energy: -195.765 where: short stacking energy: -84.049 Base-Backbone interact. energy: 0.583 local terms energy: -135.411433 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -12.931 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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -707.741842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.741842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.741842 (E_RNA) where: Base-Base interactions energy: -492.939 where: short stacking energy: -211.418 Base-Backbone interact. energy: -0.657 local terms energy: -214.146172 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -691.953943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.953943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.953943 (E_RNA) where: Base-Base interactions energy: -465.222 where: short stacking energy: -227.025 Base-Backbone interact. energy: -0.520 local terms energy: -226.211621 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -70.609 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -653.652339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.652339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.652339 (E_RNA) where: Base-Base interactions energy: -446.343 where: short stacking energy: -192.783 Base-Backbone interact. energy: -0.280 local terms energy: -207.029681 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -56.419 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -646.372847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.372847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.372847 (E_RNA) where: Base-Base interactions energy: -448.699 where: short stacking energy: -194.380 Base-Backbone interact. energy: -0.018 local terms energy: -197.655025 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -28.281 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: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -655.061686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.061686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.061686 (E_RNA) where: Base-Base interactions energy: -460.958 where: short stacking energy: -195.426 Base-Backbone interact. energy: -0.845 local terms energy: -193.259212 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -625.270331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.270331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.270331 (E_RNA) where: Base-Base interactions energy: -419.137 where: short stacking energy: -196.199 Base-Backbone interact. energy: -0.236 local terms energy: -205.897192 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -61.648 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: 268 Temperature: 1.200000 Total energy: -485.327549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.327549 (E_RNA) where: Base-Base interactions energy: -320.416 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.190 local terms energy: -164.721276 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -35.392 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -340.721007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.721007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.721007 (E_RNA) where: Base-Base interactions energy: -210.085 where: short stacking energy: -112.919 Base-Backbone interact. energy: 0.170 local terms energy: -130.805105 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -21.326 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: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -343.907772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.907772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.907772 (E_RNA) where: Base-Base interactions energy: -206.342 where: short stacking energy: -109.667 Base-Backbone interact. energy: 0.695 local terms energy: -138.260226 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -191.270316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.270316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.270316 (E_RNA) where: Base-Base interactions energy: -72.927 where: short stacking energy: -61.879 Base-Backbone interact. energy: -0.575 local terms energy: -117.768114 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -691.630466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.630466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.630466 (E_RNA) where: Base-Base interactions energy: -493.322 where: short stacking energy: -198.093 Base-Backbone interact. energy: 1.293 local terms energy: -199.601166 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -56.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -684.866794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.866794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.866794 (E_RNA) where: Base-Base interactions energy: -458.724 where: short stacking energy: -223.557 Base-Backbone interact. energy: -0.634 local terms energy: -225.508808 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -69.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -646.840076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.840076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.840076 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -198.997 Base-Backbone interact. energy: -2.126 local terms energy: -197.964103 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -616.696970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.696970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.696970 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -180.626 Base-Backbone interact. energy: -0.385 local terms energy: -200.531564 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -604.178387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.178387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178387 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -184.698 Base-Backbone interact. energy: 2.966 local terms energy: -191.794948 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -619.309526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.309526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.309526 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -196.207 Base-Backbone interact. energy: -0.221 local terms energy: -203.143239 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -528.267832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.267832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.267832 (E_RNA) where: Base-Base interactions energy: -359.685 where: short stacking energy: -151.634 Base-Backbone interact. energy: -1.659 local terms energy: -166.924568 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -330.876725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.876725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.876725 (E_RNA) where: Base-Base interactions energy: -177.831 where: short stacking energy: -82.852 Base-Backbone interact. energy: -0.544 local terms energy: -152.501492 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -312.739142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.739142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.739142 (E_RNA) where: Base-Base interactions energy: -170.440 where: short stacking energy: -95.447 Base-Backbone interact. energy: -0.516 local terms energy: -141.783472 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -179.196996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.196996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.196996 (E_RNA) where: Base-Base interactions energy: -54.139 where: short stacking energy: -46.090 Base-Backbone interact. energy: -0.115 local terms energy: -124.942549 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: 1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -693.979522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.979522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.979522 (E_RNA) where: Base-Base interactions energy: -468.074 where: short stacking energy: -227.433 Base-Backbone interact. energy: -0.052 local terms energy: -225.852858 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -70.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -670.697627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.697627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.697627 (E_RNA) where: Base-Base interactions energy: -467.136 where: short stacking energy: -188.099 Base-Backbone interact. energy: -0.458 local terms energy: -203.104128 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -51.735 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -676.381746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.381746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.381746 (E_RNA) where: Base-Base interactions energy: -460.849 where: short stacking energy: -200.684 Base-Backbone interact. energy: 1.168 local terms energy: -216.700929 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -63.979 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -642.691956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.691956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.691956 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -193.093 Base-Backbone interact. energy: -0.475 local terms energy: -205.180027 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -56.436 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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -605.438498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.438498 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -167.320 Base-Backbone interact. energy: 1.184 local terms energy: -196.520268 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -593.571709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.571709 (E_RNA) where: Base-Base interactions energy: -394.372 where: short stacking energy: -166.983 Base-Backbone interact. energy: 0.130 local terms energy: -199.330086 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.539 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -565.001466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.001466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001466 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -181.113 Base-Backbone interact. energy: -0.200 local terms energy: -174.077007 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -45.847 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -361.765086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.765086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.765086 (E_RNA) where: Base-Base interactions energy: -220.452 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.405 local terms energy: -140.908259 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -21.318 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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -340.534101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.534101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534101 (E_RNA) where: Base-Base interactions energy: -210.118 where: short stacking energy: -115.562 Base-Backbone interact. energy: 1.044 local terms energy: -131.460323 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -27.900 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -177.086668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.086668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.086668 (E_RNA) where: Base-Base interactions energy: -61.716 where: short stacking energy: -60.629 Base-Backbone interact. energy: -0.251 local terms energy: -115.119819 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -702.123762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.123762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.123762 (E_RNA) where: Base-Base interactions energy: -457.955 where: short stacking energy: -209.323 Base-Backbone interact. energy: -0.214 local terms energy: -243.954866 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -71.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -685.005824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.005824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.005824 (E_RNA) where: Base-Base interactions energy: -481.542 where: short stacking energy: -188.815 Base-Backbone interact. energy: -0.457 local terms energy: -203.006666 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -664.875044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.875044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.875044 (E_RNA) where: Base-Base interactions energy: -450.994 where: short stacking energy: -186.219 Base-Backbone interact. energy: -0.112 local terms energy: -213.768754 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -634.910210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.910210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.910210 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -184.963 Base-Backbone interact. energy: 1.438 local terms energy: -185.948830 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -595.198406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198406 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.483 local terms energy: -195.839321 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -51.086 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -579.999266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.999266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999266 (E_RNA) where: Base-Base interactions energy: -398.846 where: short stacking energy: -195.612 Base-Backbone interact. energy: -0.690 local terms energy: -180.463581 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -559.800635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.800635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.800635 (E_RNA) where: Base-Base interactions energy: -360.139 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.313 local terms energy: -199.349160 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -341.871779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.871779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.871779 (E_RNA) where: Base-Base interactions energy: -202.701 where: short stacking energy: -102.597 Base-Backbone interact. energy: -1.040 local terms energy: -138.130959 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -12.801 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -339.089181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.089181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.089181 (E_RNA) where: Base-Base interactions energy: -184.851 where: short stacking energy: -91.931 Base-Backbone interact. energy: -0.559 local terms energy: -153.679430 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -15.339 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -197.797244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.797244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.797244 (E_RNA) where: Base-Base interactions energy: -79.417 where: short stacking energy: -48.503 Base-Backbone interact. energy: 1.399 local terms energy: -119.780058 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -1.771 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -710.695346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.695346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.695346 (E_RNA) where: Base-Base interactions energy: -473.949 where: short stacking energy: -221.100 Base-Backbone interact. energy: 0.227 local terms energy: -236.973052 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -692.707260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.707260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.707260 (E_RNA) where: Base-Base interactions energy: -472.572 where: short stacking energy: -189.591 Base-Backbone interact. energy: -1.083 local terms energy: -219.051758 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -657.745799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.745799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.745799 (E_RNA) where: Base-Base interactions energy: -446.707 where: short stacking energy: -202.871 Base-Backbone interact. energy: -0.877 local terms energy: -210.161591 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -53.601 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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -625.137814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.137814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.137814 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -196.742 Base-Backbone interact. energy: -1.030 local terms energy: -204.797014 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -30.441 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: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -598.606698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.606698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.606698 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -198.624 Base-Backbone interact. energy: -0.318 local terms energy: -200.596240 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -566.729359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.729359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729359 (E_RNA) where: Base-Base interactions energy: -382.648 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.461 local terms energy: -183.620103 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -42.228 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -565.926948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.926948 (E_RNA) where: Base-Base interactions energy: -370.583 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.646 local terms energy: -194.698350 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -329.517100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.517100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.517100 (E_RNA) where: Base-Base interactions energy: -199.473 where: short stacking energy: -104.879 Base-Backbone interact. energy: 1.233 local terms energy: -131.276648 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -368.405591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.405591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.405591 (E_RNA) where: Base-Base interactions energy: -216.771 where: short stacking energy: -118.192 Base-Backbone interact. energy: 0.355 local terms energy: -151.989718 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -214.094594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.094594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.094594 (E_RNA) where: Base-Base interactions energy: -97.387 where: short stacking energy: -60.243 Base-Backbone interact. energy: -1.485 local terms energy: -115.223049 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: 1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -714.823710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.823710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.823710 (E_RNA) where: Base-Base interactions energy: -471.713 where: short stacking energy: -216.867 Base-Backbone interact. energy: -1.269 local terms energy: -241.841043 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -69.153 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -694.215813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.215813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.215813 (E_RNA) where: Base-Base interactions energy: -474.324 where: short stacking energy: -196.007 Base-Backbone interact. energy: -0.925 local terms energy: -218.967101 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -664.859018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.859018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.859018 (E_RNA) where: Base-Base interactions energy: -459.495 where: short stacking energy: -205.544 Base-Backbone interact. energy: 1.339 local terms energy: -206.703033 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -25.899 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -618.206346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.206346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.206346 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -179.077 Base-Backbone interact. energy: -0.802 local terms energy: -200.918442 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -603.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.269610 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -182.190 Base-Backbone interact. energy: -2.587 local terms energy: -209.001551 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -583.088583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.088583 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -179.119 Base-Backbone interact. energy: -0.602 local terms energy: -187.132569 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -534.037590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.037590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037590 (E_RNA) where: Base-Base interactions energy: -365.727 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.219 local terms energy: -168.092096 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -355.331685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.331685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.331685 (E_RNA) where: Base-Base interactions energy: -203.552 where: short stacking energy: -104.239 Base-Backbone interact. energy: 0.998 local terms energy: -152.778050 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -15.370 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -343.671978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.671978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.671978 (E_RNA) where: Base-Base interactions energy: -210.539 where: short stacking energy: -92.872 Base-Backbone interact. energy: 0.484 local terms energy: -133.617250 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -203.647124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.647124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.647124 (E_RNA) where: Base-Base interactions energy: -78.795 where: short stacking energy: -64.190 Base-Backbone interact. energy: -0.587 local terms energy: -124.264289 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -685.419955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.419955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.419955 (E_RNA) where: Base-Base interactions energy: -460.841 where: short stacking energy: -193.439 Base-Backbone interact. energy: -1.167 local terms energy: -223.412388 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -687.092003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.092003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.092003 (E_RNA) where: Base-Base interactions energy: -461.551 where: short stacking energy: -206.615 Base-Backbone interact. energy: -0.797 local terms energy: -224.743743 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -64.896 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -670.684688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.684688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.684688 (E_RNA) where: Base-Base interactions energy: -466.460 where: short stacking energy: -191.853 Base-Backbone interact. energy: -1.002 local terms energy: -203.222678 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -619.817281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.817281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.817281 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.540 local terms energy: -200.925719 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -588.232394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232394 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -186.585 Base-Backbone interact. energy: 0.203 local terms energy: -182.141656 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -610.941311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.941311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.941311 (E_RNA) where: Base-Base interactions energy: -407.029 where: short stacking energy: -202.824 Base-Backbone interact. energy: -0.115 local terms energy: -203.797070 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -65.748 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -494.543375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.543375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.543375 (E_RNA) where: Base-Base interactions energy: -316.739 where: short stacking energy: -141.886 Base-Backbone interact. energy: 1.089 local terms energy: -178.893122 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -349.700891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.700891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.700891 (E_RNA) where: Base-Base interactions energy: -187.796 where: short stacking energy: -96.125 Base-Backbone interact. energy: -0.559 local terms energy: -161.345307 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -350.968606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.968606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.968606 (E_RNA) where: Base-Base interactions energy: -209.339 where: short stacking energy: -100.741 Base-Backbone interact. energy: 0.035 local terms energy: -141.664893 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -204.986017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.986017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.986017 (E_RNA) where: Base-Base interactions energy: -82.223 where: short stacking energy: -70.555 Base-Backbone interact. energy: 0.341 local terms energy: -123.103971 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -695.890310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.890310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.890310 (E_RNA) where: Base-Base interactions energy: -479.483 where: short stacking energy: -201.618 Base-Backbone interact. energy: -1.121 local terms energy: -215.286301 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -687.965187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.965187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.965187 (E_RNA) where: Base-Base interactions energy: -473.438 where: short stacking energy: -198.034 Base-Backbone interact. energy: -0.871 local terms energy: -213.656636 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -679.782273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.782273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.782273 (E_RNA) where: Base-Base interactions energy: -453.156 where: short stacking energy: -223.635 Base-Backbone interact. energy: 0.029 local terms energy: -226.655867 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -68.029 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -620.059872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.059872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.059872 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -188.258 Base-Backbone interact. energy: 0.730 local terms energy: -189.756708 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -601.172596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172596 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -185.099 Base-Backbone interact. energy: -0.359 local terms energy: -196.716571 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -618.535948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.535948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.535948 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -187.837 Base-Backbone interact. energy: -0.531 local terms energy: -211.872884 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -55.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -485.995701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.995701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.995701 (E_RNA) where: Base-Base interactions energy: -306.252 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.562 local terms energy: -179.181598 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -349.314700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.314700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.314700 (E_RNA) where: Base-Base interactions energy: -220.884 where: short stacking energy: -106.202 Base-Backbone interact. energy: 1.890 local terms energy: -130.321273 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -350.424187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.424187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.424187 (E_RNA) where: Base-Base interactions energy: -208.780 where: short stacking energy: -103.942 Base-Backbone interact. energy: -0.663 local terms energy: -140.981277 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -13.029 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -182.563725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.563725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.563725 (E_RNA) where: Base-Base interactions energy: -57.542 where: short stacking energy: -50.765 Base-Backbone interact. energy: -1.598 local terms energy: -123.424068 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -693.792171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.792171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.792171 (E_RNA) where: Base-Base interactions energy: -490.885 where: short stacking energy: -203.442 Base-Backbone interact. energy: -0.880 local terms energy: -202.027338 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -53.015 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -681.220072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.220072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.220072 (E_RNA) where: Base-Base interactions energy: -469.443 where: short stacking energy: -196.830 Base-Backbone interact. energy: -0.701 local terms energy: -211.076427 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -627.384669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.384669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.384669 (E_RNA) where: Base-Base interactions energy: -417.868 where: short stacking energy: -183.241 Base-Backbone interact. energy: -0.307 local terms energy: -209.210214 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -658.495319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.495319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.495319 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -193.682 Base-Backbone interact. energy: -0.476 local terms energy: -224.712591 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -64.986 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: 276 Temperature: 1.100000 Total energy: -635.797136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.797136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.797136 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -195.206 Base-Backbone interact. energy: -0.079 local terms energy: -208.698369 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -577.975371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.975371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975371 (E_RNA) where: Base-Base interactions energy: -380.314 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.640 local terms energy: -197.021952 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -479.296874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.296874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.296874 (E_RNA) where: Base-Base interactions energy: -312.453 where: short stacking energy: -125.249 Base-Backbone interact. energy: -2.367 local terms energy: -164.476430 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -376.781794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.781794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.781794 (E_RNA) where: Base-Base interactions energy: -226.712 where: short stacking energy: -128.456 Base-Backbone interact. energy: 0.191 local terms energy: -150.261277 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -391.653319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.653319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.653319 (E_RNA) where: Base-Base interactions energy: -230.834 where: short stacking energy: -119.846 Base-Backbone interact. energy: -0.212 local terms energy: -160.608037 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -203.689070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.689070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.689070 (E_RNA) where: Base-Base interactions energy: -93.355 where: short stacking energy: -67.691 Base-Backbone interact. energy: 0.770 local terms energy: -111.104101 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: 2.719 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -692.915243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.915243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.915243 (E_RNA) where: Base-Base interactions energy: -479.355 where: short stacking energy: -206.963 Base-Backbone interact. energy: -1.733 local terms energy: -211.826905 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -640.345168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.345168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.345168 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -200.892 Base-Backbone interact. energy: -0.946 local terms energy: -219.513125 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -54.048 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -660.154451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.154451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.154451 (E_RNA) where: Base-Base interactions energy: -453.225 where: short stacking energy: -181.886 Base-Backbone interact. energy: -0.515 local terms energy: -206.415032 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -645.540213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.540213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.540213 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -191.658 Base-Backbone interact. energy: -0.173 local terms energy: -219.120545 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -63.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -638.172599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.172599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.172599 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -207.368 Base-Backbone interact. energy: 0.562 local terms energy: -212.899524 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -24.491 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: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -541.323169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.323169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.323169 (E_RNA) where: Base-Base interactions energy: -349.102 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.782 local terms energy: -191.438981 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -31.014 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -425.639492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.639492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.639492 (E_RNA) where: Base-Base interactions energy: -272.877 where: short stacking energy: -118.039 Base-Backbone interact. energy: 1.647 local terms energy: -154.409666 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -362.859311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.859311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.859311 (E_RNA) where: Base-Base interactions energy: -215.548 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.153 local terms energy: -147.158775 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -395.106889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.106889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.106889 (E_RNA) where: Base-Base interactions energy: -238.439 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.840 local terms energy: -155.827350 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -183.316369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.316369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.316369 (E_RNA) where: Base-Base interactions energy: -64.115 where: short stacking energy: -51.844 Base-Backbone interact. energy: -0.275 local terms energy: -118.926536 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: 5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -683.139902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.139902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.139902 (E_RNA) where: Base-Base interactions energy: -471.163 where: short stacking energy: -190.479 Base-Backbone interact. energy: -0.698 local terms energy: -211.279114 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -650.911969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.911969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.911969 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -208.396 Base-Backbone interact. energy: 0.104 local terms energy: -219.108452 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -65.860 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -649.950997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.950997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.950997 (E_RNA) where: Base-Base interactions energy: -446.700 where: short stacking energy: -190.622 Base-Backbone interact. energy: 0.556 local terms energy: -203.807326 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -663.841561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.841561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.841561 (E_RNA) where: Base-Base interactions energy: -460.802 where: short stacking energy: -196.014 Base-Backbone interact. energy: -1.042 local terms energy: -201.997029 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -29.517 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -644.038950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.038950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.038950 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -213.610 Base-Backbone interact. energy: -0.631 local terms energy: -215.053700 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -547.054943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.054943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.054943 (E_RNA) where: Base-Base interactions energy: -379.076 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.611 local terms energy: -167.368210 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -458.806635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.806635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.806635 (E_RNA) where: Base-Base interactions energy: -291.139 where: short stacking energy: -146.154 Base-Backbone interact. energy: -1.258 local terms energy: -166.409418 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -354.183130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.183130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.183130 (E_RNA) where: Base-Base interactions energy: -193.175 where: short stacking energy: -110.492 Base-Backbone interact. energy: 0.109 local terms energy: -161.117342 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -29.367 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -411.275874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.275874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.275874 (E_RNA) where: Base-Base interactions energy: -257.860 where: short stacking energy: -127.739 Base-Backbone interact. energy: 0.379 local terms energy: -153.794754 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -186.700472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.700472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.700472 (E_RNA) where: Base-Base interactions energy: -64.594 where: short stacking energy: -43.361 Base-Backbone interact. energy: -1.177 local terms energy: -120.929159 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: 2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -704.256607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.256607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.256607 (E_RNA) where: Base-Base interactions energy: -487.037 where: short stacking energy: -198.819 Base-Backbone interact. energy: -0.593 local terms energy: -216.626710 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -56.223 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -676.573348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.573348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.573348 (E_RNA) where: Base-Base interactions energy: -460.329 where: short stacking energy: -201.056 Base-Backbone interact. energy: -1.326 local terms energy: -214.918065 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -55.076 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: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -629.520126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.520126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.520126 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -199.523 Base-Backbone interact. energy: -0.172 local terms energy: -214.272182 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -63.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -627.186309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.186309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.186309 (E_RNA) where: Base-Base interactions energy: -418.191 where: short stacking energy: -187.416 Base-Backbone interact. energy: -0.274 local terms energy: -208.720858 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -30.529 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -635.415171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.415171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.415171 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -203.809 Base-Backbone interact. energy: -0.047 local terms energy: -228.592209 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -64.766 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: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -548.033564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.033564 (E_RNA) where: Base-Base interactions energy: -375.004 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.492 local terms energy: -172.537225 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -461.106206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.106206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.106206 (E_RNA) where: Base-Base interactions energy: -317.015 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.140 local terms energy: -143.951855 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -36.320 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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -400.969424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.969424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.969424 (E_RNA) where: Base-Base interactions energy: -252.160 where: short stacking energy: -131.604 Base-Backbone interact. energy: -0.534 local terms energy: -148.275172 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -314.918570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.918570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.918570 (E_RNA) where: Base-Base interactions energy: -169.525 where: short stacking energy: -94.906 Base-Backbone interact. energy: 0.663 local terms energy: -146.056678 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -205.561617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.561617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.561617 (E_RNA) where: Base-Base interactions energy: -72.477 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.445 local terms energy: -132.640107 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -693.507051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.507051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.507051 (E_RNA) where: Base-Base interactions energy: -472.885 where: short stacking energy: -191.026 Base-Backbone interact. energy: -0.087 local terms energy: -220.534796 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -60.761 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -667.482577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.482577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.482577 (E_RNA) where: Base-Base interactions energy: -449.608 where: short stacking energy: -199.870 Base-Backbone interact. energy: -0.974 local terms energy: -216.900649 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -636.685222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.685222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.685222 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -189.196 Base-Backbone interact. energy: -0.034 local terms energy: -197.578398 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -25.227 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -622.100279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.100279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.100279 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -206.442 Base-Backbone interact. energy: -0.074 local terms energy: -201.145188 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -644.704516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.704516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.704516 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -207.280 Base-Backbone interact. energy: -0.321 local terms energy: -213.390492 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -29.054 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: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -520.499644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.499644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.499644 (E_RNA) where: Base-Base interactions energy: -355.850 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.952 local terms energy: -163.697786 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -512.038083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.038083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.038083 (E_RNA) where: Base-Base interactions energy: -335.286 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.812 local terms energy: -175.940372 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -368.856153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.856153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.856153 (E_RNA) where: Base-Base interactions energy: -227.713 where: short stacking energy: -111.530 Base-Backbone interact. energy: -1.075 local terms energy: -140.068504 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -394.547796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.547796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.547796 (E_RNA) where: Base-Base interactions energy: -232.255 where: short stacking energy: -112.011 Base-Backbone interact. energy: 0.363 local terms energy: -162.655068 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -202.282680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.282680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.282680 (E_RNA) where: Base-Base interactions energy: -90.359 where: short stacking energy: -53.050 Base-Backbone interact. energy: -1.527 local terms energy: -110.396832 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: 8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -681.379727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.379727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.379727 (E_RNA) where: Base-Base interactions energy: -476.396 where: short stacking energy: -198.487 Base-Backbone interact. energy: -1.886 local terms energy: -203.097920 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -681.837302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.837302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.837302 (E_RNA) where: Base-Base interactions energy: -474.499 where: short stacking energy: -201.206 Base-Backbone interact. energy: -3.106 local terms energy: -204.231924 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -62.514 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: 281 Temperature: 1.000000 Total energy: -602.258345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258345 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -167.056 Base-Backbone interact. energy: 0.792 local terms energy: -202.733048 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -52.473 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: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -660.831429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.831429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.831429 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -204.697 Base-Backbone interact. energy: -0.762 local terms energy: -228.026286 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -611.059586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.059586 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -191.975 Base-Backbone interact. energy: -0.597 local terms energy: -194.971534 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -51.854 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: 281 Temperature: 1.150000 Total energy: -534.934659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.934659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.934659 (E_RNA) where: Base-Base interactions energy: -366.902 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.535 local terms energy: -167.498570 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -534.637741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.637741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.637741 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.794 local terms energy: -182.608992 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -435.368611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.368611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.368611 (E_RNA) where: Base-Base interactions energy: -263.398 where: short stacking energy: -132.025 Base-Backbone interact. energy: -0.303 local terms energy: -171.666735 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -315.030697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.030697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.030697 (E_RNA) where: Base-Base interactions energy: -175.968 where: short stacking energy: -101.065 Base-Backbone interact. energy: -0.127 local terms energy: -138.935011 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -15.812 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -187.276062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.276062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.276062 (E_RNA) where: Base-Base interactions energy: -68.086 where: short stacking energy: -61.749 Base-Backbone interact. energy: 1.846 local terms energy: -121.035937 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: 0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -681.839483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.839483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.839483 (E_RNA) where: Base-Base interactions energy: -475.730 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.964 local terms energy: -205.145481 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -670.634733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.634733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.634733 (E_RNA) where: Base-Base interactions energy: -464.690 where: short stacking energy: -196.126 Base-Backbone interact. energy: -0.398 local terms energy: -205.547027 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -49.515 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -668.455593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.455593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.455593 (E_RNA) where: Base-Base interactions energy: -448.103 where: short stacking energy: -207.245 Base-Backbone interact. energy: 0.477 local terms energy: -220.829843 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -637.361242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.361242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.361242 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -201.496 Base-Backbone interact. energy: -0.346 local terms energy: -213.433933 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -613.832035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.832035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.832035 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -195.458 Base-Backbone interact. energy: 1.273 local terms energy: -211.847131 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -56.599 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -550.608556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608556 (E_RNA) where: Base-Base interactions energy: -360.707 where: short stacking energy: -173.839 Base-Backbone interact. energy: 3.386 local terms energy: -193.287235 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -49.446 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: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -551.531049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.531049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531049 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.550 local terms energy: -180.861080 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -436.676269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.676269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.676269 (E_RNA) where: Base-Base interactions energy: -267.490 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.198 local terms energy: -168.988747 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -41.954 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: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -332.925763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.925763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.925763 (E_RNA) where: Base-Base interactions energy: -196.346 where: short stacking energy: -97.038 Base-Backbone interact. energy: -0.752 local terms energy: -135.827626 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -212.953376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.953376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.953376 (E_RNA) where: Base-Base interactions energy: -84.467 where: short stacking energy: -65.458 Base-Backbone interact. energy: -1.104 local terms energy: -127.382259 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -4.416 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: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -704.870879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.870879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.870879 (E_RNA) where: Base-Base interactions energy: -480.976 where: short stacking energy: -212.873 Base-Backbone interact. energy: 0.375 local terms energy: -224.270205 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -688.713390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.713390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.713390 (E_RNA) where: Base-Base interactions energy: -463.469 where: short stacking energy: -222.655 Base-Backbone interact. energy: -0.306 local terms energy: -224.939258 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -72.714 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -663.561912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.561912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.561912 (E_RNA) where: Base-Base interactions energy: -466.765 where: short stacking energy: -190.452 Base-Backbone interact. energy: -0.512 local terms energy: -196.285072 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -623.712169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.712169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.712169 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -195.001 Base-Backbone interact. energy: -0.039 local terms energy: -210.113157 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -617.620503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.620503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.620503 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -196.118 Base-Backbone interact. energy: -0.030 local terms energy: -205.689260 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -59.139 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: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -546.237196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.237196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.237196 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.587 local terms energy: -191.320006 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -507.371077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.371077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.371077 (E_RNA) where: Base-Base interactions energy: -341.576 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.639 local terms energy: -165.156425 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -423.446181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.446181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.446181 (E_RNA) where: Base-Base interactions energy: -258.026 where: short stacking energy: -130.442 Base-Backbone interact. energy: 0.499 local terms energy: -165.919488 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -343.227209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.227209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.227209 (E_RNA) where: Base-Base interactions energy: -195.249 where: short stacking energy: -95.432 Base-Backbone interact. energy: -0.846 local terms energy: -147.131692 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -6.918 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: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -187.162420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.162420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.162420 (E_RNA) where: Base-Base interactions energy: -77.727 where: short stacking energy: -57.849 Base-Backbone interact. energy: 0.947 local terms energy: -110.383266 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: 3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -709.132058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.132058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.132058 (E_RNA) where: Base-Base interactions energy: -485.499 where: short stacking energy: -209.200 Base-Backbone interact. energy: -0.293 local terms energy: -223.339610 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -66.928 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -688.218792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.218792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.218792 (E_RNA) where: Base-Base interactions energy: -466.482 where: short stacking energy: -228.293 Base-Backbone interact. energy: -0.681 local terms energy: -221.055266 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -71.122 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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -671.660014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.660014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.660014 (E_RNA) where: Base-Base interactions energy: -466.786 where: short stacking energy: -192.634 Base-Backbone interact. energy: -1.593 local terms energy: -203.281452 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -624.431711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.431711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.431711 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -196.564 Base-Backbone interact. energy: -0.378 local terms energy: -198.033228 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -62.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -602.126001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126001 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -178.005 Base-Backbone interact. energy: -1.411 local terms energy: -198.225074 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -544.545229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.545229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.545229 (E_RNA) where: Base-Base interactions energy: -366.249 where: short stacking energy: -173.171 Base-Backbone interact. energy: 0.132 local terms energy: -178.427891 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -43.915 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -505.021742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.021742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.021742 (E_RNA) where: Base-Base interactions energy: -335.345 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.546 local terms energy: -169.130864 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -413.238400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.238400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.238400 (E_RNA) where: Base-Base interactions energy: -249.749 where: short stacking energy: -121.158 Base-Backbone interact. energy: 0.751 local terms energy: -164.240650 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -324.333704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.333704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.333704 (E_RNA) where: Base-Base interactions energy: -178.123 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.635 local terms energy: -145.575100 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -190.450628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.450628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.450628 (E_RNA) where: Base-Base interactions energy: -73.241 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.850 local terms energy: -116.360218 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: 4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -704.651212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.651212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.651212 (E_RNA) where: Base-Base interactions energy: -478.150 where: short stacking energy: -217.307 Base-Backbone interact. energy: 1.447 local terms energy: -227.948509 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -64.895 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -699.385012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.385012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.385012 (E_RNA) where: Base-Base interactions energy: -467.055 where: short stacking energy: -225.524 Base-Backbone interact. energy: -0.058 local terms energy: -232.272235 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -73.411 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: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -661.819082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.819082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.819082 (E_RNA) where: Base-Base interactions energy: -465.349 where: short stacking energy: -189.564 Base-Backbone interact. energy: -0.103 local terms energy: -196.366656 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -627.223917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.223917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.223917 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -183.423 Base-Backbone interact. energy: -1.552 local terms energy: -207.189727 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -60.667 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: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -574.963290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963290 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.609 local terms energy: -190.519142 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -511.417872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.417872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.417872 (E_RNA) where: Base-Base interactions energy: -320.264 where: short stacking energy: -147.431 Base-Backbone interact. energy: 1.316 local terms energy: -192.469486 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -533.083409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.083409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.083409 (E_RNA) where: Base-Base interactions energy: -357.863 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.896 local terms energy: -174.324483 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -387.388713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.388713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.388713 (E_RNA) where: Base-Base interactions energy: -227.431 where: short stacking energy: -127.194 Base-Backbone interact. energy: -2.055 local terms energy: -157.902214 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -25.980 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -328.506347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.506347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.506347 (E_RNA) where: Base-Base interactions energy: -183.093 where: short stacking energy: -100.940 Base-Backbone interact. energy: 0.252 local terms energy: -145.665178 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -200.619324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.619324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.619324 (E_RNA) where: Base-Base interactions energy: -100.650 where: short stacking energy: -65.530 Base-Backbone interact. energy: -1.110 local terms energy: -98.859432 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -705.385099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.385099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.385099 (E_RNA) where: Base-Base interactions energy: -477.519 where: short stacking energy: -230.590 Base-Backbone interact. energy: -0.544 local terms energy: -227.322127 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -73.354 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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -700.712288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.712288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.712288 (E_RNA) where: Base-Base interactions energy: -472.235 where: short stacking energy: -220.609 Base-Backbone interact. energy: -0.288 local terms energy: -228.189497 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -67.286 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: 286 Temperature: 1.000000 Total energy: -661.951559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.951559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.951559 (E_RNA) where: Base-Base interactions energy: -458.579 where: short stacking energy: -181.952 Base-Backbone interact. energy: -0.978 local terms energy: -202.394732 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -633.909939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.909939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.909939 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -189.127 Base-Backbone interact. energy: -0.615 local terms energy: -206.028009 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -590.626142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626142 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.369 local terms energy: -193.691098 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -478.093794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.093794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.093794 (E_RNA) where: Base-Base interactions energy: -309.925 where: short stacking energy: -137.803 Base-Backbone interact. energy: 2.020 local terms energy: -170.189460 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -535.588923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.588923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.588923 (E_RNA) where: Base-Base interactions energy: -350.450 where: short stacking energy: -166.365 Base-Backbone interact. energy: 0.062 local terms energy: -185.201214 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -387.415217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.415217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.415217 (E_RNA) where: Base-Base interactions energy: -235.647 where: short stacking energy: -122.450 Base-Backbone interact. energy: 0.029 local terms energy: -151.797982 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -30.139 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: 286 Temperature: 1.300000 Total energy: -311.620276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.620276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.620276 (E_RNA) where: Base-Base interactions energy: -179.532 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.019 local terms energy: -132.069609 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -240.035478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.035478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.035478 (E_RNA) where: Base-Base interactions energy: -109.084 where: short stacking energy: -70.609 Base-Backbone interact. energy: -0.055 local terms energy: -130.896690 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: 8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -709.383576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.383576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.383576 (E_RNA) where: Base-Base interactions energy: -474.630 where: short stacking energy: -235.037 Base-Backbone interact. energy: -1.375 local terms energy: -233.377747 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -74.065 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -682.150461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.150461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.150461 (E_RNA) where: Base-Base interactions energy: -473.713 where: short stacking energy: -191.316 Base-Backbone interact. energy: -0.902 local terms energy: -207.535505 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -48.497 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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -669.420050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.420050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.420050 (E_RNA) where: Base-Base interactions energy: -454.432 where: short stacking energy: -211.280 Base-Backbone interact. energy: -0.164 local terms energy: -214.824442 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -61.403 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -616.565982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.565982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565982 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -189.902 Base-Backbone interact. energy: 4.477 local terms energy: -211.493038 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -62.986 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -610.901161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.901161 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -176.214 Base-Backbone interact. energy: 0.287 local terms energy: -196.571633 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -50.831 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: 287 Temperature: 1.150000 Total energy: -547.877536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.877536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.877536 (E_RNA) where: Base-Base interactions energy: -357.870 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.939 local terms energy: -189.068836 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -46.258 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -453.749259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.749259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.749259 (E_RNA) where: Base-Base interactions energy: -297.741 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.220 local terms energy: -155.788782 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -372.240006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.240006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.240006 (E_RNA) where: Base-Base interactions energy: -218.359 where: short stacking energy: -111.317 Base-Backbone interact. energy: -1.704 local terms energy: -152.176880 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -328.750782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.750782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.750782 (E_RNA) where: Base-Base interactions energy: -181.999 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.321 local terms energy: -146.430347 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -287.054272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.054272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.054272 (E_RNA) where: Base-Base interactions energy: -169.840 where: short stacking energy: -88.343 Base-Backbone interact. energy: -0.670 local terms energy: -116.544626 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -692.906595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.906595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.906595 (E_RNA) where: Base-Base interactions energy: -476.007 where: short stacking energy: -195.110 Base-Backbone interact. energy: -0.653 local terms energy: -216.246672 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -52.174 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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -685.619261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.619261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.619261 (E_RNA) where: Base-Base interactions energy: -459.407 where: short stacking energy: -219.529 Base-Backbone interact. energy: -0.540 local terms energy: -225.672004 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -641.531443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.531443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.531443 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -192.670 Base-Backbone interact. energy: -0.271 local terms energy: -211.928986 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -640.328007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.328007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.328007 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -204.868 Base-Backbone interact. energy: -0.152 local terms energy: -198.211418 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -54.578 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -609.477786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.477786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477786 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -166.203 Base-Backbone interact. energy: 1.177 local terms energy: -209.543554 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -543.076037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.076037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076037 (E_RNA) where: Base-Base interactions energy: -370.247 where: short stacking energy: -163.250 Base-Backbone interact. energy: 0.543 local terms energy: -173.372163 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -36.351 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -407.797458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.797458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.797458 (E_RNA) where: Base-Base interactions energy: -243.669 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.914 local terms energy: -163.214562 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -18.864 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: 288 Temperature: 1.250000 Total energy: -373.202216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.202216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.202216 (E_RNA) where: Base-Base interactions energy: -226.437 where: short stacking energy: -109.920 Base-Backbone interact. energy: -0.443 local terms energy: -146.322416 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -358.040390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.040390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.040390 (E_RNA) where: Base-Base interactions energy: -201.108 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.636 local terms energy: -156.296265 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -250.078672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.078672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.078672 (E_RNA) where: Base-Base interactions energy: -138.475 where: short stacking energy: -66.597 Base-Backbone interact. energy: -0.430 local terms energy: -111.174040 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: 6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -684.072668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.072668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.072668 (E_RNA) where: Base-Base interactions energy: -466.848 where: short stacking energy: -192.306 Base-Backbone interact. energy: -0.715 local terms energy: -216.509705 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -58.655 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -692.852227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.852227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.852227 (E_RNA) where: Base-Base interactions energy: -464.959 where: short stacking energy: -219.539 Base-Backbone interact. energy: 2.063 local terms energy: -229.956570 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -69.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -653.121874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.121874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.121874 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -203.581 Base-Backbone interact. energy: -0.170 local terms energy: -224.689811 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -66.403 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: 289 Temperature: 1.050000 Total energy: -627.285806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.285806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.285806 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -183.417 Base-Backbone interact. energy: 0.137 local terms energy: -205.225498 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -49.504 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -616.940467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.940467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.940467 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -186.942 Base-Backbone interact. energy: -0.216 local terms energy: -205.347716 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -534.012277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.012277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012277 (E_RNA) where: Base-Base interactions energy: -350.877 where: short stacking energy: -161.581 Base-Backbone interact. energy: -1.408 local terms energy: -181.727852 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -402.315424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.315424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.315424 (E_RNA) where: Base-Base interactions energy: -259.337 where: short stacking energy: -119.822 Base-Backbone interact. energy: -0.166 local terms energy: -142.812750 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -20.850 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -374.100580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.100580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.100580 (E_RNA) where: Base-Base interactions energy: -221.916 where: short stacking energy: -105.448 Base-Backbone interact. energy: -0.775 local terms energy: -151.410394 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -283.115918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.115918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.115918 (E_RNA) where: Base-Base interactions energy: -144.644 where: short stacking energy: -59.875 Base-Backbone interact. energy: -0.634 local terms energy: -137.837874 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -243.347997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.347997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.347997 (E_RNA) where: Base-Base interactions energy: -140.546 where: short stacking energy: -71.386 Base-Backbone interact. energy: -0.538 local terms energy: -102.263616 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -2.547 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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -706.152061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.152061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.152061 (E_RNA) where: Base-Base interactions energy: -462.638 where: short stacking energy: -216.905 Base-Backbone interact. energy: -0.933 local terms energy: -242.581407 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -682.524612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.524612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.524612 (E_RNA) where: Base-Base interactions energy: -476.680 where: short stacking energy: -203.641 Base-Backbone interact. energy: -0.361 local terms energy: -205.484060 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -646.960772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.960772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.960772 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -200.130 Base-Backbone interact. energy: -0.275 local terms energy: -205.194397 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -52.928 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: 290 Temperature: 1.050000 Total energy: -649.652518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.652518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.652518 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -206.581 Base-Backbone interact. energy: -0.923 local terms energy: -210.043892 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -58.645 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -606.597407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.597407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597407 (E_RNA) where: Base-Base interactions energy: -430.169 where: short stacking energy: -189.513 Base-Backbone interact. energy: 0.551 local terms energy: -176.979325 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -52.558 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -529.275135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.275135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.275135 (E_RNA) where: Base-Base interactions energy: -354.150 where: short stacking energy: -168.077 Base-Backbone interact. energy: 0.055 local terms energy: -175.180919 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -373.631911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.631911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.631911 (E_RNA) where: Base-Base interactions energy: -201.737 where: short stacking energy: -110.417 Base-Backbone interact. energy: -1.124 local terms energy: -170.770634 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -21.106 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: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -344.719571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.719571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.719571 (E_RNA) where: Base-Base interactions energy: -195.365 where: short stacking energy: -96.324 Base-Backbone interact. energy: 0.043 local terms energy: -149.397494 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -241.703811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.703811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.703811 (E_RNA) where: Base-Base interactions energy: -118.579 where: short stacking energy: -72.858 Base-Backbone interact. energy: -0.632 local terms energy: -122.492615 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -209.218374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.218374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.218374 (E_RNA) where: Base-Base interactions energy: -88.778 where: short stacking energy: -51.373 Base-Backbone interact. energy: -0.675 local terms energy: -119.764740 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -2.491 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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -703.672961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.672961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.672961 (E_RNA) where: Base-Base interactions energy: -477.582 where: short stacking energy: -232.583 Base-Backbone interact. energy: -0.287 local terms energy: -225.804137 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -74.423 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: 291 Temperature: 0.950000 Total energy: -679.991861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.991861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.991861 (E_RNA) where: Base-Base interactions energy: -461.605 where: short stacking energy: -190.980 Base-Backbone interact. energy: -1.183 local terms energy: -217.204309 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -665.376764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.376764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.376764 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -210.637 Base-Backbone interact. energy: 0.110 local terms energy: -214.186453 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -61.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -654.245183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.245183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.245183 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -195.173 Base-Backbone interact. energy: -0.104 local terms energy: -219.654263 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -66.569 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -589.119546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.119546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.119546 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -176.202 Base-Backbone interact. energy: -1.901 local terms energy: -175.223066 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -535.085845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.085845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.085845 (E_RNA) where: Base-Base interactions energy: -336.290 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.920 local terms energy: -197.875946 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -45.756 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: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -413.238939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.238939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.238939 (E_RNA) where: Base-Base interactions energy: -252.952 where: short stacking energy: -110.993 Base-Backbone interact. energy: -0.395 local terms energy: -159.892477 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -364.197764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.197764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.197764 (E_RNA) where: Base-Base interactions energy: -218.166 where: short stacking energy: -107.081 Base-Backbone interact. energy: -0.799 local terms energy: -145.232388 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -230.677006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.677006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.677006 (E_RNA) where: Base-Base interactions energy: -98.122 where: short stacking energy: -59.915 Base-Backbone interact. energy: 0.592 local terms energy: -133.146762 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -185.934599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.934599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.934599 (E_RNA) where: Base-Base interactions energy: -71.635 where: short stacking energy: -67.421 Base-Backbone interact. energy: -0.619 local terms energy: -113.680244 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -672.871678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.871678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.871678 (E_RNA) where: Base-Base interactions energy: -466.644 where: short stacking energy: -184.605 Base-Backbone interact. energy: -0.353 local terms energy: -205.875345 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -672.341390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.341390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.341390 (E_RNA) where: Base-Base interactions energy: -451.584 where: short stacking energy: -215.491 Base-Backbone interact. energy: -0.018 local terms energy: -220.739698 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -68.715 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: 292 Temperature: 1.000000 Total energy: -647.809549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.809549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.809549 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -209.570 Base-Backbone interact. energy: 1.970 local terms energy: -214.357498 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -63.127 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: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -652.840969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.840969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.840969 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -199.546 Base-Backbone interact. energy: -1.658 local terms energy: -203.191441 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -601.407777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407777 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -177.428 Base-Backbone interact. energy: 2.103 local terms energy: -199.899612 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -46.628 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -529.619655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.619655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.619655 (E_RNA) where: Base-Base interactions energy: -354.416 where: short stacking energy: -155.521 Base-Backbone interact. energy: -1.078 local terms energy: -174.124791 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -43.981 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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -419.793067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.793067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.793067 (E_RNA) where: Base-Base interactions energy: -261.885 where: short stacking energy: -105.465 Base-Backbone interact. energy: -1.535 local terms energy: -156.372598 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -366.692301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.692301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.692301 (E_RNA) where: Base-Base interactions energy: -213.849 where: short stacking energy: -104.396 Base-Backbone interact. energy: -0.541 local terms energy: -152.302418 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -22.544 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: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -188.902451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.902451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.902451 (E_RNA) where: Base-Base interactions energy: -61.985 where: short stacking energy: -55.579 Base-Backbone interact. energy: -0.536 local terms energy: -126.382155 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: 1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -213.675318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.675318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.675318 (E_RNA) where: Base-Base interactions energy: -107.248 where: short stacking energy: -57.160 Base-Backbone interact. energy: 1.450 local terms energy: -107.877647 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: 11.830 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: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -688.800520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.800520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.800520 (E_RNA) where: Base-Base interactions energy: -473.154 where: short stacking energy: -197.057 Base-Backbone interact. energy: 1.449 local terms energy: -217.095324 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -58.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -679.667904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.667904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.667904 (E_RNA) where: Base-Base interactions energy: -459.597 where: short stacking energy: -204.857 Base-Backbone interact. energy: -0.187 local terms energy: -219.883110 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -660.904117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.904117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.904117 (E_RNA) where: Base-Base interactions energy: -448.956 where: short stacking energy: -217.242 Base-Backbone interact. energy: 0.203 local terms energy: -212.150579 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -616.106269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.106269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.106269 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -180.435 Base-Backbone interact. energy: 0.129 local terms energy: -190.695501 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -42.749 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -602.484004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.484004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.484004 (E_RNA) where: Base-Base interactions energy: -398.359 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.525 local terms energy: -203.599837 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -47.856 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -518.288249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.288249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.288249 (E_RNA) where: Base-Base interactions energy: -346.427 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.545 local terms energy: -171.316171 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -424.592867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.592867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.592867 (E_RNA) where: Base-Base interactions energy: -259.178 where: short stacking energy: -119.749 Base-Backbone interact. energy: -1.815 local terms energy: -163.600144 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -374.590543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.590543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.590543 (E_RNA) where: Base-Base interactions energy: -221.626 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.024 local terms energy: -152.940677 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -19.152 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: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -216.877081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.877081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.877081 (E_RNA) where: Base-Base interactions energy: -107.774 where: short stacking energy: -55.613 Base-Backbone interact. energy: 0.384 local terms energy: -109.487158 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -3.503 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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -179.466830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.466830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.466830 (E_RNA) where: Base-Base interactions energy: -80.169 where: short stacking energy: -56.162 Base-Backbone interact. energy: 0.655 local terms energy: -99.953284 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -705.851044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.851044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.851044 (E_RNA) where: Base-Base interactions energy: -487.306 where: short stacking energy: -209.632 Base-Backbone interact. energy: -0.628 local terms energy: -217.916753 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -57.677 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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -679.032203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.032203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.032203 (E_RNA) where: Base-Base interactions energy: -462.166 where: short stacking energy: -204.818 Base-Backbone interact. energy: -0.550 local terms energy: -216.316386 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -644.572776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.572776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.572776 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -197.953 Base-Backbone interact. energy: -1.123 local terms energy: -213.218302 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -633.195709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.195709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.195709 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -191.401 Base-Backbone interact. energy: -0.270 local terms energy: -214.356363 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -61.601 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -610.521261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.521261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.521261 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -176.314 Base-Backbone interact. energy: -0.398 local terms energy: -187.861462 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -16.632 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -513.604911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.604911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.604911 (E_RNA) where: Base-Base interactions energy: -334.665 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.436 local terms energy: -178.503119 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -452.358679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.358679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.358679 (E_RNA) where: Base-Base interactions energy: -301.648 where: short stacking energy: -142.802 Base-Backbone interact. energy: 0.411 local terms energy: -151.120771 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -36.593 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -337.291120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.291120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.291120 (E_RNA) where: Base-Base interactions energy: -194.124 where: short stacking energy: -105.154 Base-Backbone interact. energy: -0.658 local terms energy: -142.508611 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -206.112233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.112233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.112233 (E_RNA) where: Base-Base interactions energy: -78.404 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.330 local terms energy: -127.377836 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -186.047394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.047394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.047394 (E_RNA) where: Base-Base interactions energy: -63.944 where: short stacking energy: -55.274 Base-Backbone interact. energy: 3.695 local terms energy: -125.799071 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: 1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -702.894456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.894456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.894456 (E_RNA) where: Base-Base interactions energy: -485.329 where: short stacking energy: -203.582 Base-Backbone interact. energy: -0.319 local terms energy: -217.246656 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -58.546 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -678.260683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.260683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.260683 (E_RNA) where: Base-Base interactions energy: -461.984 where: short stacking energy: -216.388 Base-Backbone interact. energy: -1.629 local terms energy: -214.647683 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -67.769 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -661.466969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.466969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.466969 (E_RNA) where: Base-Base interactions energy: -459.980 where: short stacking energy: -214.382 Base-Backbone interact. energy: 0.841 local terms energy: -202.328141 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -30.530 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -641.210015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.210015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.210015 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -186.099 Base-Backbone interact. energy: -0.293 local terms energy: -208.468702 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -629.218101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.218101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.218101 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -188.500 Base-Backbone interact. energy: -0.758 local terms energy: -203.637208 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -60.739 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: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -530.473513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.473513 (E_RNA) where: Base-Base interactions energy: -347.455 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.163 local terms energy: -182.855341 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -424.630680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.630680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.630680 (E_RNA) where: Base-Base interactions energy: -279.524 where: short stacking energy: -127.944 Base-Backbone interact. energy: -1.203 local terms energy: -143.903714 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -320.249153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.249153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.249153 (E_RNA) where: Base-Base interactions energy: -183.785 where: short stacking energy: -96.977 Base-Backbone interact. energy: 1.871 local terms energy: -138.335215 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -15.142 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: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -269.930957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.930957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.930957 (E_RNA) where: Base-Base interactions energy: -125.221 where: short stacking energy: -83.300 Base-Backbone interact. energy: 0.696 local terms energy: -145.405132 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -186.099879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.099879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.099879 (E_RNA) where: Base-Base interactions energy: -67.426 where: short stacking energy: -51.835 Base-Backbone interact. energy: -0.358 local terms energy: -118.315572 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: 3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -697.094987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.094987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.094987 (E_RNA) where: Base-Base interactions energy: -478.643 where: short stacking energy: -214.083 Base-Backbone interact. energy: -1.583 local terms energy: -216.869151 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -678.579645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.579645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.579645 (E_RNA) where: Base-Base interactions energy: -455.672 where: short stacking energy: -206.874 Base-Backbone interact. energy: 0.647 local terms energy: -223.554241 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -69.189 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: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -659.638458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.638458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.638458 (E_RNA) where: Base-Base interactions energy: -456.813 where: short stacking energy: -217.795 Base-Backbone interact. energy: -0.614 local terms energy: -202.211536 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -628.965419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.965419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.965419 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -180.996 Base-Backbone interact. energy: -0.139 local terms energy: -204.016666 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -612.802394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.802394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.802394 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -198.204 Base-Backbone interact. energy: -1.095 local terms energy: -201.334680 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -546.584703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584703 (E_RNA) where: Base-Base interactions energy: -356.739 where: short stacking energy: -170.082 Base-Backbone interact. energy: 0.958 local terms energy: -190.803575 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -450.592623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.592623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.592623 (E_RNA) where: Base-Base interactions energy: -276.214 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.198 local terms energy: -174.180277 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -333.211476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.211476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.211476 (E_RNA) where: Base-Base interactions energy: -202.268 where: short stacking energy: -97.137 Base-Backbone interact. energy: 3.541 local terms energy: -134.484145 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -250.319463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.319463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.319463 (E_RNA) where: Base-Base interactions energy: -117.854 where: short stacking energy: -65.212 Base-Backbone interact. energy: 0.506 local terms energy: -132.971531 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -7.756 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -194.473833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.473833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.473833 (E_RNA) where: Base-Base interactions energy: -87.869 where: short stacking energy: -62.090 Base-Backbone interact. energy: -0.311 local terms energy: -106.294317 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: 3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -697.538498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.538498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.538498 (E_RNA) where: Base-Base interactions energy: -480.580 where: short stacking energy: -204.837 Base-Backbone interact. energy: -1.077 local terms energy: -215.880620 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -57.521 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -685.731774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.731774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.731774 (E_RNA) where: Base-Base interactions energy: -466.746 where: short stacking energy: -216.247 Base-Backbone interact. energy: -0.198 local terms energy: -218.788228 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -68.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -662.446550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.446550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.446550 (E_RNA) where: Base-Base interactions energy: -456.486 where: short stacking energy: -210.232 Base-Backbone interact. energy: -0.979 local terms energy: -204.981395 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -56.103 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -635.565565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.565565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.565565 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -197.063 Base-Backbone interact. energy: -0.179 local terms energy: -199.862346 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -619.740472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.740472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.740472 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -192.723 Base-Backbone interact. energy: -0.164 local terms energy: -192.418430 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -562.309620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.309620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309620 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -177.065 Base-Backbone interact. energy: -0.346 local terms energy: -182.749910 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -421.148482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.148482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.148482 (E_RNA) where: Base-Base interactions energy: -263.803 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.765 local terms energy: -156.580195 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -27.774 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -351.217725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.217725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.217725 (E_RNA) where: Base-Base interactions energy: -208.613 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.555 local terms energy: -142.050056 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -231.392642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.392642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.392642 (E_RNA) where: Base-Base interactions energy: -108.763 where: short stacking energy: -62.682 Base-Backbone interact. energy: -0.895 local terms energy: -121.734472 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -185.198794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.198794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.198794 (E_RNA) where: Base-Base interactions energy: -73.115 where: short stacking energy: -69.946 Base-Backbone interact. energy: -1.223 local terms energy: -110.861217 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -717.068490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.068490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.068490 (E_RNA) where: Base-Base interactions energy: -474.970 where: short stacking energy: -223.382 Base-Backbone interact. energy: 1.508 local terms energy: -243.605980 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -73.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -674.082885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.082885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.082885 (E_RNA) where: Base-Base interactions energy: -472.169 where: short stacking energy: -198.836 Base-Backbone interact. energy: -1.495 local terms energy: -200.418632 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -648.876558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.876558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.876558 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -197.549 Base-Backbone interact. energy: -0.465 local terms energy: -211.900397 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -56.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -642.521975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.521975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.521975 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -197.253 Base-Backbone interact. energy: -0.310 local terms energy: -207.815760 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -55.145 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: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -609.620206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.620206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.620206 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -176.908 Base-Backbone interact. energy: 2.084 local terms energy: -204.458396 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -55.500 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -526.101213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.101213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.101213 (E_RNA) where: Base-Base interactions energy: -339.339 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.294 local terms energy: -186.468243 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -42.383 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: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -456.802186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.802186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.802186 (E_RNA) where: Base-Base interactions energy: -293.226 where: short stacking energy: -129.644 Base-Backbone interact. energy: -0.570 local terms energy: -163.006853 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -371.007376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.007376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.007376 (E_RNA) where: Base-Base interactions energy: -208.185 where: short stacking energy: -105.384 Base-Backbone interact. energy: -0.501 local terms energy: -162.321322 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -18.612 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: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -244.607928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.607928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.607928 (E_RNA) where: Base-Base interactions energy: -123.312 where: short stacking energy: -76.298 Base-Backbone interact. energy: 1.830 local terms energy: -123.125260 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -208.904719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.904719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.904719 (E_RNA) where: Base-Base interactions energy: -90.724 where: short stacking energy: -79.929 Base-Backbone interact. energy: -0.518 local terms energy: -117.662875 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -705.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.227599 (E_RNA) where: Base-Base interactions energy: -469.777 where: short stacking energy: -225.588 Base-Backbone interact. energy: -0.370 local terms energy: -235.081039 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -72.216 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -683.846117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.846117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.846117 (E_RNA) where: Base-Base interactions energy: -481.538 where: short stacking energy: -190.783 Base-Backbone interact. energy: -0.597 local terms energy: -201.711656 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -660.747487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.747487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.747487 (E_RNA) where: Base-Base interactions energy: -463.115 where: short stacking energy: -201.009 Base-Backbone interact. energy: -0.889 local terms energy: -196.743126 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -57.506 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: 299 Temperature: 1.050000 Total energy: -623.570976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.570976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.570976 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -179.022 Base-Backbone interact. energy: -1.518 local terms energy: -197.848489 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -51.710 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -591.049555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049555 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -173.167 Base-Backbone interact. energy: 1.902 local terms energy: -186.541864 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -530.394147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.394147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.394147 (E_RNA) where: Base-Base interactions energy: -354.596 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.603 local terms energy: -175.194701 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -457.957304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.957304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.957304 (E_RNA) where: Base-Base interactions energy: -285.072 where: short stacking energy: -134.783 Base-Backbone interact. energy: -0.639 local terms energy: -172.245805 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -350.242538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.242538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.242538 (E_RNA) where: Base-Base interactions energy: -200.084 where: short stacking energy: -115.850 Base-Backbone interact. energy: -0.523 local terms energy: -149.635952 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -25.194 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -279.736251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.736251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.736251 (E_RNA) where: Base-Base interactions energy: -155.705 where: short stacking energy: -92.965 Base-Backbone interact. energy: 1.268 local terms energy: -125.299164 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -24.673 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: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -194.576805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.576805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.576805 (E_RNA) where: Base-Base interactions energy: -80.286 where: short stacking energy: -63.895 Base-Backbone interact. energy: -0.652 local terms energy: -113.638611 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -703.757540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.757540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.757540 (E_RNA) where: Base-Base interactions energy: -495.376 where: short stacking energy: -206.147 Base-Backbone interact. energy: 0.511 local terms energy: -208.892259 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -62.040 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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -687.074466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.074466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.074466 (E_RNA) where: Base-Base interactions energy: -459.159 where: short stacking energy: -225.962 Base-Backbone interact. energy: -0.649 local terms energy: -227.266706 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -670.315779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.315779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.315779 (E_RNA) where: Base-Base interactions energy: -462.352 where: short stacking energy: -194.303 Base-Backbone interact. energy: -1.362 local terms energy: -206.601723 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -57.067 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -640.997990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.997990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.997990 (E_RNA) where: Base-Base interactions energy: -425.647 where: short stacking energy: -201.292 Base-Backbone interact. energy: -0.346 local terms energy: -215.005216 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -50.720 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -612.367626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.367626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.367626 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -189.125 Base-Backbone interact. energy: -1.228 local terms energy: -207.153995 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -569.004390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.004390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004390 (E_RNA) where: Base-Base interactions energy: -385.153 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.729 local terms energy: -183.122271 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -474.878061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.878061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.878061 (E_RNA) where: Base-Base interactions energy: -307.106 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.216 local terms energy: -167.555854 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -362.620310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.620310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.620310 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -110.184 Base-Backbone interact. energy: 0.312 local terms energy: -153.849948 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -288.529936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.529936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.529936 (E_RNA) where: Base-Base interactions energy: -163.076 where: short stacking energy: -92.373 Base-Backbone interact. energy: 1.113 local terms energy: -126.566997 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -183.479901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.479901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.479901 (E_RNA) where: Base-Base interactions energy: -61.256 where: short stacking energy: -51.212 Base-Backbone interact. energy: -0.217 local terms energy: -122.006945 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: 4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -697.513012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.513012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.513012 (E_RNA) where: Base-Base interactions energy: -475.445 where: short stacking energy: -187.813 Base-Backbone interact. energy: 0.162 local terms energy: -222.230060 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -711.455097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.455097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.455097 (E_RNA) where: Base-Base interactions energy: -491.211 where: short stacking energy: -204.736 Base-Backbone interact. energy: -1.080 local terms energy: -219.164227 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -677.993446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.993446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.993446 (E_RNA) where: Base-Base interactions energy: -461.723 where: short stacking energy: -216.239 Base-Backbone interact. energy: 3.377 local terms energy: -219.647595 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -631.025488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.025488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.025488 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -191.191 Base-Backbone interact. energy: -0.749 local terms energy: -197.477115 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -54.563 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: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -616.835643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.835643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.835643 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -181.367 Base-Backbone interact. energy: -1.541 local terms energy: -194.881265 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -467.302715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.302715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.302715 (E_RNA) where: Base-Base interactions energy: -297.768 where: short stacking energy: -142.915 Base-Backbone interact. energy: -1.041 local terms energy: -168.493746 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -38.858 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: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -510.064557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.064557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.064557 (E_RNA) where: Base-Base interactions energy: -334.912 where: short stacking energy: -157.714 Base-Backbone interact. energy: -1.461 local terms energy: -173.691043 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -281.865662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.865662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.865662 (E_RNA) where: Base-Base interactions energy: -148.358 where: short stacking energy: -77.930 Base-Backbone interact. energy: 0.451 local terms energy: -133.958220 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -332.979981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.979981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.979981 (E_RNA) where: Base-Base interactions energy: -187.907 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.730 local terms energy: -144.342968 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -188.413329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.413329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.413329 (E_RNA) where: Base-Base interactions energy: -66.763 where: short stacking energy: -57.084 Base-Backbone interact. energy: -0.326 local terms energy: -121.324041 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: 2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -717.137094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.137094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.137094 (E_RNA) where: Base-Base interactions energy: -502.097 where: short stacking energy: -219.902 Base-Backbone interact. energy: -2.002 local terms energy: -213.037971 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -60.903 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: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -675.596997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.596997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.596997 (E_RNA) where: Base-Base interactions energy: -464.304 where: short stacking energy: -194.872 Base-Backbone interact. energy: -0.604 local terms energy: -210.689350 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -686.400015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.400015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.400015 (E_RNA) where: Base-Base interactions energy: -462.410 where: short stacking energy: -213.865 Base-Backbone interact. energy: -0.381 local terms energy: -223.608569 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -640.615730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.615730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.615730 (E_RNA) where: Base-Base interactions energy: -452.363 where: short stacking energy: -176.120 Base-Backbone interact. energy: -1.272 local terms energy: -186.980551 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.167 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: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -620.428771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.428771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.428771 (E_RNA) where: Base-Base interactions energy: -409.688 where: short stacking energy: -193.863 Base-Backbone interact. energy: -0.018 local terms energy: -210.722887 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -65.711 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -453.535814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.535814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.535814 (E_RNA) where: Base-Base interactions energy: -293.675 where: short stacking energy: -142.015 Base-Backbone interact. energy: -2.261 local terms energy: -157.599993 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -498.962757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.962757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.962757 (E_RNA) where: Base-Base interactions energy: -329.677 where: short stacking energy: -152.506 Base-Backbone interact. energy: 2.316 local terms energy: -171.602669 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -265.950617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.950617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.950617 (E_RNA) where: Base-Base interactions energy: -141.443 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.660 local terms energy: -123.846974 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -10.787 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: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -327.961171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.961171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.961171 (E_RNA) where: Base-Base interactions energy: -198.585 where: short stacking energy: -94.192 Base-Backbone interact. energy: -0.629 local terms energy: -128.747886 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -185.010515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.010515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.010515 (E_RNA) where: Base-Base interactions energy: -67.533 where: short stacking energy: -58.220 Base-Backbone interact. energy: -1.101 local terms energy: -116.376749 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: 8.110 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -727.532971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.532971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.532971 (E_RNA) where: Base-Base interactions energy: -500.585 where: short stacking energy: -232.571 Base-Backbone interact. energy: -0.549 local terms energy: -226.399235 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -66.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -698.291224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.291224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.291224 (E_RNA) where: Base-Base interactions energy: -469.425 where: short stacking energy: -232.050 Base-Backbone interact. energy: -0.142 local terms energy: -228.723948 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -660.721321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.721321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.721321 (E_RNA) where: Base-Base interactions energy: -454.523 where: short stacking energy: -200.533 Base-Backbone interact. energy: -1.148 local terms energy: -205.050492 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -617.496706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.496706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.496706 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -185.042 Base-Backbone interact. energy: -0.165 local terms energy: -189.377908 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.449 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -606.297320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.297320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.297320 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -191.974 Base-Backbone interact. energy: -0.692 local terms energy: -184.642655 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -56.194 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -532.140358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.140358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.140358 (E_RNA) where: Base-Base interactions energy: -338.938 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.329 local terms energy: -192.873048 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -40.475 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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -462.735868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.735868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735868 (E_RNA) where: Base-Base interactions energy: -305.500 where: short stacking energy: -126.796 Base-Backbone interact. energy: -1.310 local terms energy: -155.925801 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -32.060 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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -330.938779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.938779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.938779 (E_RNA) where: Base-Base interactions energy: -179.314 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.778 local terms energy: -150.846725 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -16.671 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: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -240.355934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.355934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.355934 (E_RNA) where: Base-Base interactions energy: -110.426 where: short stacking energy: -82.080 Base-Backbone interact. energy: 0.226 local terms energy: -130.155416 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -186.338810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.338810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.338810 (E_RNA) where: Base-Base interactions energy: -74.133 where: short stacking energy: -68.330 Base-Backbone interact. energy: 0.030 local terms energy: -112.235428 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: 1.217 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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -718.499782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.499782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.499782 (E_RNA) where: Base-Base interactions energy: -490.523 where: short stacking energy: -223.740 Base-Backbone interact. energy: -1.082 local terms energy: -226.894469 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -67.546 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -687.438235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.438235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.438235 (E_RNA) where: Base-Base interactions energy: -465.923 where: short stacking energy: -217.780 Base-Backbone interact. energy: -0.358 local terms energy: -221.157311 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -67.235 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: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -646.233119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.233119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.233119 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -192.858 Base-Backbone interact. energy: -0.297 local terms energy: -202.167456 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -645.040768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.040768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.040768 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -182.522 Base-Backbone interact. energy: -0.727 local terms energy: -204.025216 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -634.364062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.364062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.364062 (E_RNA) where: Base-Base interactions energy: -419.934 where: short stacking energy: -192.644 Base-Backbone interact. energy: 1.000 local terms energy: -215.429321 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -55.130 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: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -552.305024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.305024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305024 (E_RNA) where: Base-Base interactions energy: -346.454 where: short stacking energy: -159.711 Base-Backbone interact. energy: -1.957 local terms energy: -203.893926 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -45.110 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -483.125696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.125696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.125696 (E_RNA) where: Base-Base interactions energy: -314.513 where: short stacking energy: -122.634 Base-Backbone interact. energy: -1.012 local terms energy: -167.600114 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -355.400722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.400722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.400722 (E_RNA) where: Base-Base interactions energy: -208.038 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.227 local terms energy: -147.135849 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -20.450 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -190.483346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.483346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.483346 (E_RNA) where: Base-Base interactions energy: -56.759 where: short stacking energy: -52.458 Base-Backbone interact. energy: -0.951 local terms energy: -132.773385 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -193.221242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.221242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.221242 (E_RNA) where: Base-Base interactions energy: -63.293 where: short stacking energy: -57.424 Base-Backbone interact. energy: 1.768 local terms energy: -131.696057 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -711.196817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.196817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.196817 (E_RNA) where: Base-Base interactions energy: -492.859 where: short stacking energy: -211.818 Base-Backbone interact. energy: 0.308 local terms energy: -218.646403 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -673.144595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.144595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.144595 (E_RNA) where: Base-Base interactions energy: -466.313 where: short stacking energy: -198.364 Base-Backbone interact. energy: -0.736 local terms energy: -206.095675 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -678.374053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.374053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.374053 (E_RNA) where: Base-Base interactions energy: -462.244 where: short stacking energy: -219.808 Base-Backbone interact. energy: -0.008 local terms energy: -216.121668 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -31.896 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: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -629.476986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.476986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.476986 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -183.631 Base-Backbone interact. energy: -0.893 local terms energy: -189.142213 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.348 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -626.594371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.594371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.594371 (E_RNA) where: Base-Base interactions energy: -410.316 where: short stacking energy: -180.216 Base-Backbone interact. energy: -0.270 local terms energy: -216.007923 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -541.745307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.745307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.745307 (E_RNA) where: Base-Base interactions energy: -370.956 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.146 local terms energy: -170.642825 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -509.590513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.590513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.590513 (E_RNA) where: Base-Base interactions energy: -352.611 where: short stacking energy: -163.667 Base-Backbone interact. energy: 1.937 local terms energy: -158.916803 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -33.054 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: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -375.060082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.060082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.060082 (E_RNA) where: Base-Base interactions energy: -224.223 where: short stacking energy: -110.117 Base-Backbone interact. energy: 0.171 local terms energy: -151.008057 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -192.147143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.147143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.147143 (E_RNA) where: Base-Base interactions energy: -45.530 where: short stacking energy: -43.978 Base-Backbone interact. energy: -1.553 local terms energy: -145.063441 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -190.111041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.111041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.111041 (E_RNA) where: Base-Base interactions energy: -68.805 where: short stacking energy: -57.409 Base-Backbone interact. energy: -0.576 local terms energy: -120.730656 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -703.426802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.426802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.426802 (E_RNA) where: Base-Base interactions energy: -479.652 where: short stacking energy: -220.813 Base-Backbone interact. energy: -0.984 local terms energy: -222.791728 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -63.223 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -678.827817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.827817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.827817 (E_RNA) where: Base-Base interactions energy: -475.600 where: short stacking energy: -186.313 Base-Backbone interact. energy: -0.718 local terms energy: -202.509978 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -50.348 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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -677.519019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.519019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.519019 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -209.835 Base-Backbone interact. energy: -0.033 local terms energy: -227.922956 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -639.325353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.325353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.325353 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -184.469 Base-Backbone interact. energy: -0.567 local terms energy: -202.169531 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -53.445 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: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -626.497529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.497529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.497529 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -199.384 Base-Backbone interact. energy: -0.180 local terms energy: -195.743069 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -61.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -538.119865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.119865 (E_RNA) where: Base-Base interactions energy: -357.363 where: short stacking energy: -159.212 Base-Backbone interact. energy: -1.775 local terms energy: -178.981956 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -505.029477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.029477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.029477 (E_RNA) where: Base-Base interactions energy: -331.712 where: short stacking energy: -123.856 Base-Backbone interact. energy: -0.300 local terms energy: -173.017748 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -404.510056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.510056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.510056 (E_RNA) where: Base-Base interactions energy: -262.159 where: short stacking energy: -118.161 Base-Backbone interact. energy: -0.332 local terms energy: -142.018521 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -214.106664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.106664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.106664 (E_RNA) where: Base-Base interactions energy: -89.006 where: short stacking energy: -75.134 Base-Backbone interact. energy: -0.254 local terms energy: -124.847109 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -185.461828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.461828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.461828 (E_RNA) where: Base-Base interactions energy: -70.707 where: short stacking energy: -41.254 Base-Backbone interact. energy: 1.039 local terms energy: -115.794061 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: 6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -716.631415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.631415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.631415 (E_RNA) where: Base-Base interactions energy: -497.783 where: short stacking energy: -219.855 Base-Backbone interact. energy: -1.007 local terms energy: -217.841575 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -30.422 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: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -694.155957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.155957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.155957 (E_RNA) where: Base-Base interactions energy: -459.937 where: short stacking energy: -220.643 Base-Backbone interact. energy: -0.427 local terms energy: -233.791640 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -72.818 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: 307 Temperature: 1.000000 Total energy: -666.074631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.074631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.074631 (E_RNA) where: Base-Base interactions energy: -458.451 where: short stacking energy: -183.148 Base-Backbone interact. energy: -0.292 local terms energy: -207.331952 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -49.166 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: 307 Temperature: 1.050000 Total energy: -656.654579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.654579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.654579 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -197.683 Base-Backbone interact. energy: -0.468 local terms energy: -217.531715 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -608.371640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.371640 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -176.278 Base-Backbone interact. energy: -1.564 local terms energy: -194.041901 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -42.933 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -521.887159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.887159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.887159 (E_RNA) where: Base-Base interactions energy: -337.381 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.853 local terms energy: -183.652960 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -508.380951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.380951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.380951 (E_RNA) where: Base-Base interactions energy: -326.283 where: short stacking energy: -150.165 Base-Backbone interact. energy: 2.969 local terms energy: -185.066803 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -39.661 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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -383.257469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.257469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.257469 (E_RNA) where: Base-Base interactions energy: -240.438 where: short stacking energy: -110.191 Base-Backbone interact. energy: -1.145 local terms energy: -141.674649 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -201.242006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.242006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.242006 (E_RNA) where: Base-Base interactions energy: -70.332 where: short stacking energy: -59.857 Base-Backbone interact. energy: -0.525 local terms energy: -130.385304 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -177.135328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.135328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.135328 (E_RNA) where: Base-Base interactions energy: -69.782 where: short stacking energy: -56.890 Base-Backbone interact. energy: -0.447 local terms energy: -106.906095 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: 10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -721.436243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.436243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.436243 (E_RNA) where: Base-Base interactions energy: -497.852 where: short stacking energy: -217.461 Base-Backbone interact. energy: -0.821 local terms energy: -222.762887 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -696.206010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.206010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.206010 (E_RNA) where: Base-Base interactions energy: -469.182 where: short stacking energy: -216.314 Base-Backbone interact. energy: -1.101 local terms energy: -225.923309 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -32.639 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: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -682.362923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.362923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.362923 (E_RNA) where: Base-Base interactions energy: -453.775 where: short stacking energy: -204.755 Base-Backbone interact. energy: -0.012 local terms energy: -228.576200 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -65.944 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -619.636711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.636711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.636711 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.472 local terms energy: -182.592472 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -613.891360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.891360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.891360 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -179.494 Base-Backbone interact. energy: -0.525 local terms energy: -176.993171 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -503.083381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.083381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.083381 (E_RNA) where: Base-Base interactions energy: -332.705 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.640 local terms energy: -169.738685 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -502.542333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.542333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542333 (E_RNA) where: Base-Base interactions energy: -327.677 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.326 local terms energy: -174.539872 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.929 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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -437.231883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.231883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.231883 (E_RNA) where: Base-Base interactions energy: -277.305 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.502 local terms energy: -159.424459 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -198.930454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.930454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.930454 (E_RNA) where: Base-Base interactions energy: -72.456 where: short stacking energy: -47.407 Base-Backbone interact. energy: -0.272 local terms energy: -126.202977 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: 2.213 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -181.316386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.316386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.316386 (E_RNA) where: Base-Base interactions energy: -49.436 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.348 local terms energy: -131.533107 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -728.834065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.834065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.834065 (E_RNA) where: Base-Base interactions energy: -514.270 where: short stacking energy: -215.279 Base-Backbone interact. energy: -1.737 local terms energy: -212.826893 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -55.427 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -684.272860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.272860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.272860 (E_RNA) where: Base-Base interactions energy: -454.158 where: short stacking energy: -203.681 Base-Backbone interact. energy: -0.906 local terms energy: -229.208873 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -67.270 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -652.518378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.518378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.518378 (E_RNA) where: Base-Base interactions energy: -427.587 where: short stacking energy: -192.741 Base-Backbone interact. energy: -0.589 local terms energy: -224.341527 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -648.674351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.674351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.674351 (E_RNA) where: Base-Base interactions energy: -449.231 where: short stacking energy: -186.936 Base-Backbone interact. energy: -1.363 local terms energy: -198.080055 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -46.645 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: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -612.330690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.330690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330690 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.278 local terms energy: -198.376638 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -572.038861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038861 (E_RNA) where: Base-Base interactions energy: -377.576 where: short stacking energy: -177.622 Base-Backbone interact. energy: 0.853 local terms energy: -195.315992 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -47.578 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -523.226488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.226488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.226488 (E_RNA) where: Base-Base interactions energy: -330.777 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.160 local terms energy: -192.289542 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -405.499220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.499220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.499220 (E_RNA) where: Base-Base interactions energy: -257.088 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.481 local terms energy: -147.930097 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -17.559 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: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -206.963394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.963394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.963394 (E_RNA) where: Base-Base interactions energy: -69.086 where: short stacking energy: -63.610 Base-Backbone interact. energy: 0.819 local terms energy: -138.696116 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -188.335666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.335666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.335666 (E_RNA) where: Base-Base interactions energy: -61.152 where: short stacking energy: -54.474 Base-Backbone interact. energy: 0.468 local terms energy: -127.651461 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: 4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -725.363980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.363980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.363980 (E_RNA) where: Base-Base interactions energy: -508.073 where: short stacking energy: -207.391 Base-Backbone interact. energy: -1.292 local terms energy: -215.999567 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -702.033075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.033075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.033075 (E_RNA) where: Base-Base interactions energy: -471.165 where: short stacking energy: -228.307 Base-Backbone interact. energy: -0.013 local terms energy: -230.855312 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -68.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -672.412123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.412123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.412123 (E_RNA) where: Base-Base interactions energy: -453.708 where: short stacking energy: -206.717 Base-Backbone interact. energy: -0.637 local terms energy: -218.067668 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -649.168464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.168464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.168464 (E_RNA) where: Base-Base interactions energy: -451.109 where: short stacking energy: -194.321 Base-Backbone interact. energy: -1.935 local terms energy: -196.123987 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -53.356 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: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -630.427944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.427944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.427944 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.934 local terms energy: -191.562670 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -587.292140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.292140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.292140 (E_RNA) where: Base-Base interactions energy: -386.857 where: short stacking energy: -191.098 Base-Backbone interact. energy: 0.158 local terms energy: -200.593022 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -53.811 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: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -518.714593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.714593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.714593 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -138.130 Base-Backbone interact. energy: -1.215 local terms energy: -173.728641 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -29.776 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: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -371.814100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.814100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.814100 (E_RNA) where: Base-Base interactions energy: -225.122 where: short stacking energy: -108.714 Base-Backbone interact. energy: -1.176 local terms energy: -145.515502 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -191.369223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.369223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.369223 (E_RNA) where: Base-Base interactions energy: -76.990 where: short stacking energy: -73.412 Base-Backbone interact. energy: -1.093 local terms energy: -113.285437 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -190.295589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.295589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.295589 (E_RNA) where: Base-Base interactions energy: -81.761 where: short stacking energy: -54.216 Base-Backbone interact. energy: 0.365 local terms energy: -108.900205 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: 5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -724.132998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.132998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.132998 (E_RNA) where: Base-Base interactions energy: -501.411 where: short stacking energy: -215.821 Base-Backbone interact. energy: -0.959 local terms energy: -221.762080 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -680.087720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.087720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.087720 (E_RNA) where: Base-Base interactions energy: -461.074 where: short stacking energy: -215.593 Base-Backbone interact. energy: -1.043 local terms energy: -217.970936 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -67.931 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -657.448666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.448666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.448666 (E_RNA) where: Base-Base interactions energy: -428.649 where: short stacking energy: -200.442 Base-Backbone interact. energy: 0.028 local terms energy: -228.827436 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -63.623 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: 311 Temperature: 1.050000 Total energy: -634.491512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.491512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.491512 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -186.335 Base-Backbone interact. energy: -1.246 local terms energy: -205.247243 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -54.720 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: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -627.287290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.287290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.287290 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -177.126 Base-Backbone interact. energy: -1.016 local terms energy: -203.302238 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -525.713800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.713800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.713800 (E_RNA) where: Base-Base interactions energy: -335.907 where: short stacking energy: -149.024 Base-Backbone interact. energy: -0.284 local terms energy: -189.522764 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -538.176806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.176806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.176806 (E_RNA) where: Base-Base interactions energy: -355.098 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.664 local terms energy: -182.414806 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -333.825167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.825167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.825167 (E_RNA) where: Base-Base interactions energy: -189.033 where: short stacking energy: -85.608 Base-Backbone interact. energy: -0.299 local terms energy: -144.492932 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -185.044085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.044085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.044085 (E_RNA) where: Base-Base interactions energy: -87.038 where: short stacking energy: -57.691 Base-Backbone interact. energy: 0.416 local terms energy: -98.421488 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: 3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -183.550200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.550200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.550200 (E_RNA) where: Base-Base interactions energy: -73.621 where: short stacking energy: -44.858 Base-Backbone interact. energy: -0.048 local terms energy: -109.881927 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -722.299300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.299300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.299300 (E_RNA) where: Base-Base interactions energy: -498.835 where: short stacking energy: -207.634 Base-Backbone interact. energy: -0.228 local terms energy: -223.236168 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -54.576 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -684.698130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.698130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.698130 (E_RNA) where: Base-Base interactions energy: -459.733 where: short stacking energy: -208.796 Base-Backbone interact. energy: -0.050 local terms energy: -224.915992 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -63.753 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -671.770312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.770312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.770312 (E_RNA) where: Base-Base interactions energy: -446.198 where: short stacking energy: -208.938 Base-Backbone interact. energy: -0.218 local terms energy: -225.354035 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -634.401571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.401571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.401571 (E_RNA) where: Base-Base interactions energy: -439.763 where: short stacking energy: -179.043 Base-Backbone interact. energy: -0.171 local terms energy: -194.467218 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -620.902946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.902946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.902946 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.740 local terms energy: -194.464669 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -498.803535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.803535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.803535 (E_RNA) where: Base-Base interactions energy: -326.610 where: short stacking energy: -140.830 Base-Backbone interact. energy: -0.629 local terms energy: -171.565076 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -546.472205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.472205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.472205 (E_RNA) where: Base-Base interactions energy: -362.553 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.258 local terms energy: -183.661496 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -365.552280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.552280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.552280 (E_RNA) where: Base-Base interactions energy: -225.672 where: short stacking energy: -101.974 Base-Backbone interact. energy: -0.771 local terms energy: -139.109805 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -197.788005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.788005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.788005 (E_RNA) where: Base-Base interactions energy: -78.946 where: short stacking energy: -59.920 Base-Backbone interact. energy: -0.369 local terms energy: -118.473460 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -179.790756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.790756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.790756 (E_RNA) where: Base-Base interactions energy: -56.608 where: short stacking energy: -41.962 Base-Backbone interact. energy: 2.742 local terms energy: -125.924045 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -721.012001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.012001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.012001 (E_RNA) where: Base-Base interactions energy: -500.468 where: short stacking energy: -214.861 Base-Backbone interact. energy: 1.421 local terms energy: -221.964979 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -678.598214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.598214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.598214 (E_RNA) where: Base-Base interactions energy: -462.473 where: short stacking energy: -213.218 Base-Backbone interact. energy: -1.107 local terms energy: -215.018012 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -68.941 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: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -682.340834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.340834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.340834 (E_RNA) where: Base-Base interactions energy: -463.067 where: short stacking energy: -215.695 Base-Backbone interact. energy: -0.530 local terms energy: -218.744020 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -71.240 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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -656.893718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.893718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.893718 (E_RNA) where: Base-Base interactions energy: -460.684 where: short stacking energy: -185.693 Base-Backbone interact. energy: 0.500 local terms energy: -196.709333 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -19.626 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -624.306578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.306578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.306578 (E_RNA) where: Base-Base interactions energy: -449.996 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.069 local terms energy: -174.241308 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -519.913176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.913176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.913176 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -147.588 Base-Backbone interact. energy: -1.148 local terms energy: -164.120846 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -493.671652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.671652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671652 (E_RNA) where: Base-Base interactions energy: -317.959 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.706 local terms energy: -175.006669 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -390.187583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.187583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.187583 (E_RNA) where: Base-Base interactions energy: -220.605 where: short stacking energy: -100.459 Base-Backbone interact. energy: -0.605 local terms energy: -168.978027 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -17.772 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -200.950922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.950922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.950922 (E_RNA) where: Base-Base interactions energy: -85.359 where: short stacking energy: -74.404 Base-Backbone interact. energy: -1.628 local terms energy: -113.963861 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -1.534 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -210.694793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.694793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.694793 (E_RNA) where: Base-Base interactions energy: -82.464 where: short stacking energy: -63.886 Base-Backbone interact. energy: -1.500 local terms energy: -126.730351 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -1.945 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -719.396029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.396029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.396029 (E_RNA) where: Base-Base interactions energy: -495.802 where: short stacking energy: -211.258 Base-Backbone interact. energy: -0.875 local terms energy: -222.718924 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -694.461989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.461989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.461989 (E_RNA) where: Base-Base interactions energy: -463.085 where: short stacking energy: -215.104 Base-Backbone interact. energy: 0.222 local terms energy: -231.599581 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -71.331 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: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -651.685974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.685974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.685974 (E_RNA) where: Base-Base interactions energy: -451.238 where: short stacking energy: -183.943 Base-Backbone interact. energy: -0.398 local terms energy: -200.050587 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -58.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -659.925143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.925143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.925143 (E_RNA) where: Base-Base interactions energy: -451.305 where: short stacking energy: -197.542 Base-Backbone interact. energy: -0.653 local terms energy: -207.966678 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -59.238 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: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -616.363182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.363182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.363182 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -190.693 Base-Backbone interact. energy: -0.296 local terms energy: -190.027614 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -548.205836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205836 (E_RNA) where: Base-Base interactions energy: -363.256 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.482 local terms energy: -184.467683 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -545.207091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.207091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.207091 (E_RNA) where: Base-Base interactions energy: -370.129 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.924 local terms energy: -174.153508 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -409.653808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.653808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.653808 (E_RNA) where: Base-Base interactions energy: -243.483 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.556 local terms energy: -165.614724 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -23.282 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: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -216.614157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.614157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.614157 (E_RNA) where: Base-Base interactions energy: -98.064 where: short stacking energy: -77.521 Base-Backbone interact. energy: -0.994 local terms energy: -117.556083 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -192.653917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.653917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.653917 (E_RNA) where: Base-Base interactions energy: -74.463 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.525 local terms energy: -117.665154 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -721.129338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.129338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.129338 (E_RNA) where: Base-Base interactions energy: -504.830 where: short stacking energy: -217.101 Base-Backbone interact. energy: -1.545 local terms energy: -214.754137 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -59.328 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: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -697.215181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.215181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.215181 (E_RNA) where: Base-Base interactions energy: -462.727 where: short stacking energy: -210.935 Base-Backbone interact. energy: -1.387 local terms energy: -233.101326 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -662.525463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.525463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.525463 (E_RNA) where: Base-Base interactions energy: -450.215 where: short stacking energy: -187.154 Base-Backbone interact. energy: 1.104 local terms energy: -213.414075 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -657.793647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.793647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.793647 (E_RNA) where: Base-Base interactions energy: -447.972 where: short stacking energy: -202.642 Base-Backbone interact. energy: -0.357 local terms energy: -209.464857 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -632.306312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.306312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.306312 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -185.766 Base-Backbone interact. energy: -1.584 local terms energy: -196.115898 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -24.832 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -564.159090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.159090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.159090 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -162.777 Base-Backbone interact. energy: 1.482 local terms energy: -197.244203 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -562.939350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939350 (E_RNA) where: Base-Base interactions energy: -366.669 where: short stacking energy: -180.099 Base-Backbone interact. energy: -0.847 local terms energy: -195.423362 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -384.255170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.255170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.255170 (E_RNA) where: Base-Base interactions energy: -243.112 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.479 local terms energy: -140.664325 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -186.310304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.310304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.310304 (E_RNA) where: Base-Base interactions energy: -59.534 where: short stacking energy: -39.735 Base-Backbone interact. energy: -1.587 local terms energy: -125.189335 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: 5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -197.967194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.967194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.967194 (E_RNA) where: Base-Base interactions energy: -75.063 where: short stacking energy: -48.476 Base-Backbone interact. energy: -1.122 local terms energy: -121.782056 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: 8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -709.486668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.486668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.486668 (E_RNA) where: Base-Base interactions energy: -469.587 where: short stacking energy: -213.694 Base-Backbone interact. energy: -0.628 local terms energy: -239.271967 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -707.331952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.331952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.331952 (E_RNA) where: Base-Base interactions energy: -495.044 where: short stacking energy: -210.665 Base-Backbone interact. energy: 0.127 local terms energy: -212.415248 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -54.974 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -664.730591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.730591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.730591 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -205.584 Base-Backbone interact. energy: -0.216 local terms energy: -215.886454 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -28.668 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -641.546958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.546958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.546958 (E_RNA) where: Base-Base interactions energy: -443.983 where: short stacking energy: -188.481 Base-Backbone interact. energy: -0.359 local terms energy: -197.204730 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -632.921155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.921155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.921155 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -182.955 Base-Backbone interact. energy: -1.051 local terms energy: -205.272298 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -554.562950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.562950 (E_RNA) where: Base-Base interactions energy: -366.244 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.159 local terms energy: -188.159814 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -555.335437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335437 (E_RNA) where: Base-Base interactions energy: -377.888 where: short stacking energy: -162.156 Base-Backbone interact. energy: -1.136 local terms energy: -176.311083 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -45.716 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -392.635904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.635904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.635904 (E_RNA) where: Base-Base interactions energy: -221.802 where: short stacking energy: -110.305 Base-Backbone interact. energy: 0.789 local terms energy: -171.623106 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -245.049661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.049661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.049661 (E_RNA) where: Base-Base interactions energy: -113.224 where: short stacking energy: -81.079 Base-Backbone interact. energy: 0.329 local terms energy: -132.155034 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -6.782 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -186.536474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.536474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.536474 (E_RNA) where: Base-Base interactions energy: -77.533 where: short stacking energy: -62.930 Base-Backbone interact. energy: 2.646 local terms energy: -111.649777 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: 5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -713.624184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.624184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.624184 (E_RNA) where: Base-Base interactions energy: -477.355 where: short stacking energy: -232.755 Base-Backbone interact. energy: -0.513 local terms energy: -235.756116 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -73.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -698.347833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.347833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.347833 (E_RNA) where: Base-Base interactions energy: -489.195 where: short stacking energy: -207.288 Base-Backbone interact. energy: -0.374 local terms energy: -208.778146 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -667.507789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.507789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.507789 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -206.447 Base-Backbone interact. energy: -0.128 local terms energy: -225.514771 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -655.477979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.477979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.477979 (E_RNA) where: Base-Base interactions energy: -442.963 where: short stacking energy: -189.113 Base-Backbone interact. energy: -0.203 local terms energy: -212.312257 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -27.420 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: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -609.991375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.991375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.991375 (E_RNA) where: Base-Base interactions energy: -417.106 where: short stacking energy: -187.263 Base-Backbone interact. energy: -0.907 local terms energy: -191.978806 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -579.961056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961056 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.022 local terms energy: -184.857069 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -533.917364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.917364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.917364 (E_RNA) where: Base-Base interactions energy: -360.945 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.462 local terms energy: -172.510234 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -349.062721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.062721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.062721 (E_RNA) where: Base-Base interactions energy: -209.038 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.485 local terms energy: -139.539249 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -206.948027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.948027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.948027 (E_RNA) where: Base-Base interactions energy: -68.428 where: short stacking energy: -57.717 Base-Backbone interact. energy: -1.649 local terms energy: -136.871754 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -4.516 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: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -193.128936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.128936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.128936 (E_RNA) where: Base-Base interactions energy: -69.688 where: short stacking energy: -48.017 Base-Backbone interact. energy: 0.246 local terms energy: -123.686873 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: 3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -722.924702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.924702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.924702 (E_RNA) where: Base-Base interactions energy: -505.511 where: short stacking energy: -206.584 Base-Backbone interact. energy: -0.838 local terms energy: -216.575653 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -699.416468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.416468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.416468 (E_RNA) where: Base-Base interactions energy: -467.478 where: short stacking energy: -220.622 Base-Backbone interact. energy: -0.003 local terms energy: -231.935334 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -69.996 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -661.500921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.500921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.500921 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -215.078 Base-Backbone interact. energy: -0.044 local terms energy: -218.916986 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -30.383 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: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -649.306621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.306621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.306621 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.432 local terms energy: -209.465507 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -56.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -615.872824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.872824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.872824 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -182.083 Base-Backbone interact. energy: 0.362 local terms energy: -186.008878 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -543.183983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.183983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.183983 (E_RNA) where: Base-Base interactions energy: -356.401 where: short stacking energy: -158.931 Base-Backbone interact. energy: 1.380 local terms energy: -188.163473 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -544.062887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.062887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.062887 (E_RNA) where: Base-Base interactions energy: -369.457 where: short stacking energy: -169.703 Base-Backbone interact. energy: 1.595 local terms energy: -176.200160 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -350.412375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.412375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.412375 (E_RNA) where: Base-Base interactions energy: -197.379 where: short stacking energy: -101.533 Base-Backbone interact. energy: 0.156 local terms energy: -153.189205 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -215.914369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.914369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.914369 (E_RNA) where: Base-Base interactions energy: -86.388 where: short stacking energy: -80.071 Base-Backbone interact. energy: -0.351 local terms energy: -129.175281 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -14.130 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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -197.217403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.217403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.217403 (E_RNA) where: Base-Base interactions energy: -71.528 where: short stacking energy: -67.892 Base-Backbone interact. energy: 2.115 local terms energy: -127.804841 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -7.178 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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -713.089120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.089120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.089120 (E_RNA) where: Base-Base interactions energy: -490.800 where: short stacking energy: -204.847 Base-Backbone interact. energy: -1.622 local terms energy: -220.666235 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -696.309168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.309168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.309168 (E_RNA) where: Base-Base interactions energy: -474.824 where: short stacking energy: -213.680 Base-Backbone interact. energy: -0.144 local terms energy: -221.341321 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -66.723 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -669.969836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.969836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.969836 (E_RNA) where: Base-Base interactions energy: -452.778 where: short stacking energy: -221.489 Base-Backbone interact. energy: -0.007 local terms energy: -217.185092 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -67.596 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: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -647.790653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.790653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.790653 (E_RNA) where: Base-Base interactions energy: -448.316 where: short stacking energy: -203.674 Base-Backbone interact. energy: -0.773 local terms energy: -198.702108 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -56.932 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -635.225097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.225097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.225097 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -190.949 Base-Backbone interact. energy: -1.359 local terms energy: -192.116151 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -59.453 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -549.582432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.582432 (E_RNA) where: Base-Base interactions energy: -372.985 where: short stacking energy: -185.153 Base-Backbone interact. energy: -0.606 local terms energy: -175.992165 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.185 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: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -501.951551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.951551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.951551 (E_RNA) where: Base-Base interactions energy: -332.582 where: short stacking energy: -136.264 Base-Backbone interact. energy: -1.576 local terms energy: -167.792875 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -28.727 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -361.876508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.876508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.876508 (E_RNA) where: Base-Base interactions energy: -208.548 where: short stacking energy: -108.249 Base-Backbone interact. energy: -0.563 local terms energy: -152.765354 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -191.375799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.375799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.375799 (E_RNA) where: Base-Base interactions energy: -72.486 where: short stacking energy: -51.111 Base-Backbone interact. energy: -0.447 local terms energy: -118.442508 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -179.920881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.920881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.920881 (E_RNA) where: Base-Base interactions energy: -55.391 where: short stacking energy: -43.447 Base-Backbone interact. energy: -0.208 local terms energy: -124.321577 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: 0.612 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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -717.425625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.425625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.425625 (E_RNA) where: Base-Base interactions energy: -501.956 where: short stacking energy: -212.137 Base-Backbone interact. energy: -0.531 local terms energy: -214.939378 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -56.753 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -688.720213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.720213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.720213 (E_RNA) where: Base-Base interactions energy: -458.558 where: short stacking energy: -223.794 Base-Backbone interact. energy: -0.256 local terms energy: -229.906622 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -74.149 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: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -663.800966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.800966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.800966 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -194.717 Base-Backbone interact. energy: -0.432 local terms energy: -218.124784 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -59.441 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: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -656.932834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.932834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.932834 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -207.284 Base-Backbone interact. energy: -0.848 local terms energy: -225.822845 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -69.292 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -623.905901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.905901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.905901 (E_RNA) where: Base-Base interactions energy: -449.084 where: short stacking energy: -197.792 Base-Backbone interact. energy: 0.375 local terms energy: -175.197236 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -554.613605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.613605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613605 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.794 local terms energy: -197.207552 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -500.684546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.684546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.684546 (E_RNA) where: Base-Base interactions energy: -336.952 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.884 local terms energy: -162.849395 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -364.678636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.678636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.678636 (E_RNA) where: Base-Base interactions energy: -214.271 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.720 local terms energy: -149.687636 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -195.350428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.350428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.350428 (E_RNA) where: Base-Base interactions energy: -57.339 where: short stacking energy: -55.061 Base-Backbone interact. energy: -1.870 local terms energy: -136.140824 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -4.917 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: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -195.559378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.559378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.559378 (E_RNA) where: Base-Base interactions energy: -78.361 where: short stacking energy: -66.718 Base-Backbone interact. energy: -1.712 local terms energy: -115.486893 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -724.588888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.588888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.588888 (E_RNA) where: Base-Base interactions energy: -513.901 where: short stacking energy: -208.093 Base-Backbone interact. energy: -1.076 local terms energy: -209.611732 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -57.693 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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -681.067527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.067527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.067527 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -213.335 Base-Backbone interact. energy: -0.051 local terms energy: -235.864951 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -71.912 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -658.650591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.650591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.650591 (E_RNA) where: Base-Base interactions energy: -459.906 where: short stacking energy: -192.591 Base-Backbone interact. energy: -0.630 local terms energy: -198.115345 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -52.441 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -652.254664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.254664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.254664 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -206.250 Base-Backbone interact. energy: -0.011 local terms energy: -226.263276 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -66.301 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: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -648.541613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.541613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.541613 (E_RNA) where: Base-Base interactions energy: -453.725 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.919 local terms energy: -193.898050 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -535.381448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.381448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.381448 (E_RNA) where: Base-Base interactions energy: -358.801 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.474 local terms energy: -176.106599 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -511.550492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.550492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.550492 (E_RNA) where: Base-Base interactions energy: -326.681 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.196 local terms energy: -184.673424 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -45.202 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -370.295253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.295253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.295253 (E_RNA) where: Base-Base interactions energy: -215.367 where: short stacking energy: -105.758 Base-Backbone interact. energy: -0.985 local terms energy: -153.942760 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -223.603663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.603663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.603663 (E_RNA) where: Base-Base interactions energy: -98.537 where: short stacking energy: -69.133 Base-Backbone interact. energy: -0.165 local terms energy: -124.901726 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -11.302 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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -191.792559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.792559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.792559 (E_RNA) where: Base-Base interactions energy: -62.730 where: short stacking energy: -50.779 Base-Backbone interact. energy: 3.189 local terms energy: -132.251471 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: 1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -714.601338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.601338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.601338 (E_RNA) where: Base-Base interactions energy: -485.021 where: short stacking energy: -203.727 Base-Backbone interact. energy: -0.360 local terms energy: -229.221250 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -35.004 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -692.420657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.420657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.420657 (E_RNA) where: Base-Base interactions energy: -464.976 where: short stacking energy: -213.178 Base-Backbone interact. energy: -0.382 local terms energy: -227.062235 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -66.096 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: 322 Temperature: 1.000000 Total energy: -651.723452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.723452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.723452 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.010 local terms energy: -215.583073 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -68.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -646.988614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.988614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.988614 (E_RNA) where: Base-Base interactions energy: -452.624 where: short stacking energy: -194.862 Base-Backbone interact. energy: -0.490 local terms energy: -193.874185 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -637.331440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.331440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.331440 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -174.384 Base-Backbone interact. energy: -1.252 local terms energy: -208.664994 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -51.610 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -510.750348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.750348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.750348 (E_RNA) where: Base-Base interactions energy: -339.956 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.942 local terms energy: -169.852730 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -34.859 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: 322 Temperature: 1.200000 Total energy: -405.656092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.656092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.656092 (E_RNA) where: Base-Base interactions energy: -243.295 where: short stacking energy: -118.664 Base-Backbone interact. energy: 0.410 local terms energy: -162.771146 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -487.860675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.860675 (E_RNA) where: Base-Base interactions energy: -326.042 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.439 local terms energy: -161.379752 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -213.195308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.195308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.195308 (E_RNA) where: Base-Base interactions energy: -85.045 where: short stacking energy: -60.728 Base-Backbone interact. energy: 1.242 local terms energy: -129.392374 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -4.492 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -179.923596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.923596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.923596 (E_RNA) where: Base-Base interactions energy: -80.387 where: short stacking energy: -68.493 Base-Backbone interact. energy: 5.322 local terms energy: -104.858916 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -720.182807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.182807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.182807 (E_RNA) where: Base-Base interactions energy: -507.924 where: short stacking energy: -219.302 Base-Backbone interact. energy: -1.187 local terms energy: -211.072435 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -58.500 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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -694.359966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.359966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.359966 (E_RNA) where: Base-Base interactions energy: -467.369 where: short stacking energy: -222.148 Base-Backbone interact. energy: -0.033 local terms energy: -226.958355 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -72.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -683.770328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.770328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.770328 (E_RNA) where: Base-Base interactions energy: -461.354 where: short stacking energy: -219.820 Base-Backbone interact. energy: 0.664 local terms energy: -223.079509 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -69.553 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -640.715312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.715312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.715312 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -188.678 Base-Backbone interact. energy: -0.285 local terms energy: -194.626715 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -52.078 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -645.006126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.006126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.006126 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -193.744 Base-Backbone interact. energy: -0.388 local terms energy: -206.089691 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -59.393 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -507.325227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.325227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.325227 (E_RNA) where: Base-Base interactions energy: -334.839 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.213 local terms energy: -172.272823 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -418.092955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.092955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.092955 (E_RNA) where: Base-Base interactions energy: -260.506 where: short stacking energy: -128.924 Base-Backbone interact. energy: 1.304 local terms energy: -158.890476 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -24.345 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -432.190223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.190223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.190223 (E_RNA) where: Base-Base interactions energy: -283.248 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.486 local terms energy: -148.456771 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -253.244317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.244317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.244317 (E_RNA) where: Base-Base interactions energy: -118.333 where: short stacking energy: -66.889 Base-Backbone interact. energy: -0.676 local terms energy: -134.235120 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -167.680188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.680188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.680188 (E_RNA) where: Base-Base interactions energy: -74.293 where: short stacking energy: -47.670 Base-Backbone interact. energy: 0.796 local terms energy: -94.183205 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -721.161048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.161048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.161048 (E_RNA) where: Base-Base interactions energy: -505.018 where: short stacking energy: -218.136 Base-Backbone interact. energy: -1.574 local terms energy: -214.568444 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -698.082412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.082412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.082412 (E_RNA) where: Base-Base interactions energy: -469.004 where: short stacking energy: -211.729 Base-Backbone interact. energy: -0.747 local terms energy: -228.331545 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -68.964 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: 324 Temperature: 1.000000 Total energy: -674.842853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.842853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.842853 (E_RNA) where: Base-Base interactions energy: -479.989 where: short stacking energy: -207.181 Base-Backbone interact. energy: 0.364 local terms energy: -195.217556 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -61.915 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: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -655.194316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.194316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.194316 (E_RNA) where: Base-Base interactions energy: -448.595 where: short stacking energy: -181.241 Base-Backbone interact. energy: -1.700 local terms energy: -204.899226 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -637.777038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.777038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.777038 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -193.376 Base-Backbone interact. energy: 0.782 local terms energy: -202.355272 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -58.835 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -513.727824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.727824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.727824 (E_RNA) where: Base-Base interactions energy: -331.529 where: short stacking energy: -140.710 Base-Backbone interact. energy: 0.143 local terms energy: -182.341497 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -38.685 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: 324 Temperature: 1.200000 Total energy: -426.867674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.867674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.867674 (E_RNA) where: Base-Base interactions energy: -255.207 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.173 local terms energy: -171.487951 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -422.733861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.733861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.733861 (E_RNA) where: Base-Base interactions energy: -280.247 where: short stacking energy: -139.599 Base-Backbone interact. energy: -1.501 local terms energy: -140.985548 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -28.263 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -250.537062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.537062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.537062 (E_RNA) where: Base-Base interactions energy: -122.753 where: short stacking energy: -84.271 Base-Backbone interact. energy: 0.429 local terms energy: -128.213422 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -4.559 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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -195.162572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.162572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.162572 (E_RNA) where: Base-Base interactions energy: -81.326 where: short stacking energy: -57.527 Base-Backbone interact. energy: -0.314 local terms energy: -113.522819 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -713.420154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.420154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.420154 (E_RNA) where: Base-Base interactions energy: -500.695 where: short stacking energy: -216.114 Base-Backbone interact. energy: -0.776 local terms energy: -211.948543 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -58.068 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -686.910195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.910195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.910195 (E_RNA) where: Base-Base interactions energy: -475.272 where: short stacking energy: -208.635 Base-Backbone interact. energy: -0.298 local terms energy: -211.340886 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -66.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -678.913902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.913902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.913902 (E_RNA) where: Base-Base interactions energy: -463.619 where: short stacking energy: -203.148 Base-Backbone interact. energy: -0.205 local terms energy: -215.090237 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -60.426 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -650.795959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.795959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.795959 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -211.670 Base-Backbone interact. energy: -0.053 local terms energy: -208.780222 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -59.755 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: 325 Temperature: 1.100000 Total energy: -661.346258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.346258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.346258 (E_RNA) where: Base-Base interactions energy: -459.243 where: short stacking energy: -188.707 Base-Backbone interact. energy: 0.569 local terms energy: -202.672712 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -520.219437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.219437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.219437 (E_RNA) where: Base-Base interactions energy: -358.312 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.592 local terms energy: -161.315000 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -412.886052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.886052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.886052 (E_RNA) where: Base-Base interactions energy: -251.870 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.764 local terms energy: -160.251825 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -401.903610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.903610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.903610 (E_RNA) where: Base-Base interactions energy: -254.355 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.846 local terms energy: -146.702048 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -266.093943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.093943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.093943 (E_RNA) where: Base-Base interactions energy: -128.195 where: short stacking energy: -84.623 Base-Backbone interact. energy: -0.101 local terms energy: -137.797565 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -194.173374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.173374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.173374 (E_RNA) where: Base-Base interactions energy: -80.010 where: short stacking energy: -68.314 Base-Backbone interact. energy: 0.472 local terms energy: -114.635082 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -689.874147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.874147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.874147 (E_RNA) where: Base-Base interactions energy: -475.050 where: short stacking energy: -219.474 Base-Backbone interact. energy: -0.904 local terms energy: -213.919732 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -61.317 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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -701.552019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.552019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.552019 (E_RNA) where: Base-Base interactions energy: -492.306 where: short stacking energy: -201.092 Base-Backbone interact. energy: 0.720 local terms energy: -209.965899 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -671.396508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.396508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.396508 (E_RNA) where: Base-Base interactions energy: -455.947 where: short stacking energy: -195.650 Base-Backbone interact. energy: -0.201 local terms energy: -215.248216 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -64.762 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -650.626464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.626464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.626464 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -191.444 Base-Backbone interact. energy: -0.735 local terms energy: -216.190083 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -640.889460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.889460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.889460 (E_RNA) where: Base-Base interactions energy: -452.937 where: short stacking energy: -175.926 Base-Backbone interact. energy: -0.695 local terms energy: -187.257511 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -47.961 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: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -481.273124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.273124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.273124 (E_RNA) where: Base-Base interactions energy: -327.340 where: short stacking energy: -134.659 Base-Backbone interact. energy: 0.540 local terms energy: -154.473865 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.835 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -392.952395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.952395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.952395 (E_RNA) where: Base-Base interactions energy: -249.686 where: short stacking energy: -131.468 Base-Backbone interact. energy: -0.090 local terms energy: -143.176696 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -32.910 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -405.812812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.812812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.812812 (E_RNA) where: Base-Base interactions energy: -242.435 where: short stacking energy: -118.707 Base-Backbone interact. energy: -0.429 local terms energy: -162.949516 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -195.068252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.068252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.068252 (E_RNA) where: Base-Base interactions energy: -75.809 where: short stacking energy: -49.924 Base-Backbone interact. energy: -0.205 local terms energy: -119.054885 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: 8.875 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: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -233.244386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.244386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.244386 (E_RNA) where: Base-Base interactions energy: -97.287 where: short stacking energy: -68.762 Base-Backbone interact. energy: -0.474 local terms energy: -135.483914 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -704.920568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.920568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.920568 (E_RNA) where: Base-Base interactions energy: -475.164 where: short stacking energy: -222.493 Base-Backbone interact. energy: -0.553 local terms energy: -229.203419 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -69.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -713.825362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.825362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.825362 (E_RNA) where: Base-Base interactions energy: -509.807 where: short stacking energy: -210.783 Base-Backbone interact. energy: -1.154 local terms energy: -202.865033 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -673.977844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.977844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.977844 (E_RNA) where: Base-Base interactions energy: -454.543 where: short stacking energy: -209.224 Base-Backbone interact. energy: -1.964 local terms energy: -217.470589 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -631.225372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.225372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.225372 (E_RNA) where: Base-Base interactions energy: -447.406 where: short stacking energy: -188.343 Base-Backbone interact. energy: -0.515 local terms energy: -183.304138 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -645.275871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.275871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.275871 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -205.201 Base-Backbone interact. energy: -0.223 local terms energy: -213.372970 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -61.423 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -459.107492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.107492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.107492 (E_RNA) where: Base-Base interactions energy: -277.408 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.512 local terms energy: -181.187590 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -505.408057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.408057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.408057 (E_RNA) where: Base-Base interactions energy: -351.720 where: short stacking energy: -138.933 Base-Backbone interact. energy: -1.903 local terms energy: -151.784863 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -451.754050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.754050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.754050 (E_RNA) where: Base-Base interactions energy: -285.177 where: short stacking energy: -133.767 Base-Backbone interact. energy: 2.578 local terms energy: -169.155018 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -195.062964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.062964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.062964 (E_RNA) where: Base-Base interactions energy: -73.611 where: short stacking energy: -61.716 Base-Backbone interact. energy: 3.753 local terms energy: -125.204838 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -196.355258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.355258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.355258 (E_RNA) where: Base-Base interactions energy: -69.489 where: short stacking energy: -67.061 Base-Backbone interact. energy: -0.666 local terms energy: -126.200816 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: 2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -713.099993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.099993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.099993 (E_RNA) where: Base-Base interactions energy: -508.151 where: short stacking energy: -202.140 Base-Backbone interact. energy: -0.596 local terms energy: -204.352846 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -55.145 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: 328 Temperature: 0.950000 Total energy: -700.625802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.625802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.625802 (E_RNA) where: Base-Base interactions energy: -476.198 where: short stacking energy: -226.383 Base-Backbone interact. energy: -1.460 local terms energy: -222.967561 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -669.890703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.890703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.890703 (E_RNA) where: Base-Base interactions energy: -458.064 where: short stacking energy: -210.527 Base-Backbone interact. energy: 1.924 local terms energy: -213.750232 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -67.553 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -662.830066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.830066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.830066 (E_RNA) where: Base-Base interactions energy: -442.875 where: short stacking energy: -187.772 Base-Backbone interact. energy: -0.560 local terms energy: -219.395316 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -630.661026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.661026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.661026 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -197.342 Base-Backbone interact. energy: -1.213 local terms energy: -195.766012 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -458.034965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.034965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.034965 (E_RNA) where: Base-Base interactions energy: -281.539 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.529 local terms energy: -175.967207 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -508.896785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.896785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.896785 (E_RNA) where: Base-Base interactions energy: -333.811 where: short stacking energy: -159.584 Base-Backbone interact. energy: -1.565 local terms energy: -173.521088 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -426.882842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.882842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.882842 (E_RNA) where: Base-Base interactions energy: -275.167 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.519 local terms energy: -151.196745 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -222.704181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.704181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.704181 (E_RNA) where: Base-Base interactions energy: -122.809 where: short stacking energy: -67.229 Base-Backbone interact. energy: 2.181 local terms energy: -102.076524 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -185.694056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.694056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.694056 (E_RNA) where: Base-Base interactions energy: -81.627 where: short stacking energy: -63.713 Base-Backbone interact. energy: -0.319 local terms energy: -103.747894 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: 1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -724.456287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.456287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.456287 (E_RNA) where: Base-Base interactions energy: -502.289 where: short stacking energy: -217.914 Base-Backbone interact. energy: -1.377 local terms energy: -220.789629 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -57.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -684.464567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.464567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.464567 (E_RNA) where: Base-Base interactions energy: -459.612 where: short stacking energy: -209.185 Base-Backbone interact. energy: -0.263 local terms energy: -224.589741 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -68.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -674.331044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.331044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.331044 (E_RNA) where: Base-Base interactions energy: -452.765 where: short stacking energy: -201.737 Base-Backbone interact. energy: -1.322 local terms energy: -220.244197 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -26.979 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -639.915705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.915705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.915705 (E_RNA) where: Base-Base interactions energy: -443.753 where: short stacking energy: -186.604 Base-Backbone interact. energy: 0.239 local terms energy: -196.400866 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -48.725 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: 329 Temperature: 1.100000 Total energy: -644.896274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.896274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.896274 (E_RNA) where: Base-Base interactions energy: -446.358 where: short stacking energy: -192.622 Base-Backbone interact. energy: -0.714 local terms energy: -197.824473 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -510.967917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.967917 (E_RNA) where: Base-Base interactions energy: -337.587 where: short stacking energy: -174.330 Base-Backbone interact. energy: 0.234 local terms energy: -173.614950 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -402.718140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.718140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.718140 (E_RNA) where: Base-Base interactions energy: -246.350 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.337 local terms energy: -156.031167 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -365.031215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.031215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.031215 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -105.754 Base-Backbone interact. energy: 1.085 local terms energy: -130.113809 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -241.168996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.168996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.168996 (E_RNA) where: Base-Base interactions energy: -123.588 where: short stacking energy: -65.285 Base-Backbone interact. energy: -2.060 local terms energy: -115.521605 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -208.174432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.174432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.174432 (E_RNA) where: Base-Base interactions energy: -82.330 where: short stacking energy: -77.197 Base-Backbone interact. energy: -1.960 local terms energy: -123.884919 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -700.240114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.240114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.240114 (E_RNA) where: Base-Base interactions energy: -464.551 where: short stacking energy: -217.890 Base-Backbone interact. energy: -0.111 local terms energy: -235.578097 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -708.945649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.945649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.945649 (E_RNA) where: Base-Base interactions energy: -486.396 where: short stacking energy: -216.210 Base-Backbone interact. energy: 0.181 local terms energy: -222.730523 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -66.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -691.262527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.262527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.262527 (E_RNA) where: Base-Base interactions energy: -468.095 where: short stacking energy: -223.136 Base-Backbone interact. energy: -1.013 local terms energy: -222.154285 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -68.124 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: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -671.306646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.306646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.306646 (E_RNA) where: Base-Base interactions energy: -457.347 where: short stacking energy: -219.176 Base-Backbone interact. energy: -0.427 local terms energy: -213.533431 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -24.287 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: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -634.995035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.995035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.995035 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -182.197 Base-Backbone interact. energy: -0.208 local terms energy: -192.193936 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -558.877945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.877945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877945 (E_RNA) where: Base-Base interactions energy: -365.855 where: short stacking energy: -168.520 Base-Backbone interact. energy: -1.589 local terms energy: -191.434337 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -44.983 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: 330 Temperature: 1.200000 Total energy: -397.484139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.484139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.484139 (E_RNA) where: Base-Base interactions energy: -229.590 where: short stacking energy: -134.426 Base-Backbone interact. energy: -1.326 local terms energy: -166.568373 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -425.618163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.618163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.618163 (E_RNA) where: Base-Base interactions energy: -277.977 where: short stacking energy: -113.338 Base-Backbone interact. energy: -0.675 local terms energy: -146.966704 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -208.708582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.708582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.708582 (E_RNA) where: Base-Base interactions energy: -85.108 where: short stacking energy: -34.356 Base-Backbone interact. energy: -1.070 local terms energy: -122.531077 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: 7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -244.423676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.423676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.423676 (E_RNA) where: Base-Base interactions energy: -127.919 where: short stacking energy: -77.146 Base-Backbone interact. energy: 1.330 local terms energy: -117.834997 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: 4.794 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -721.579079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.579079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.579079 (E_RNA) where: Base-Base interactions energy: -493.104 where: short stacking energy: -238.577 Base-Backbone interact. energy: -0.254 local terms energy: -228.221775 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -676.075813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.075813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.075813 (E_RNA) where: Base-Base interactions energy: -460.640 where: short stacking energy: -218.774 Base-Backbone interact. energy: -0.100 local terms energy: -215.335827 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -67.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -682.622404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.622404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.622404 (E_RNA) where: Base-Base interactions energy: -480.985 where: short stacking energy: -201.416 Base-Backbone interact. energy: 1.927 local terms energy: -203.565075 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -35.856 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: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -655.393771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.393771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.393771 (E_RNA) where: Base-Base interactions energy: -457.383 where: short stacking energy: -194.459 Base-Backbone interact. energy: -1.019 local terms energy: -196.991272 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -58.592 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: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -654.916463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.916463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.916463 (E_RNA) where: Base-Base interactions energy: -451.531 where: short stacking energy: -205.330 Base-Backbone interact. energy: -0.951 local terms energy: -202.433771 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -60.893 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -563.278479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.278479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278479 (E_RNA) where: Base-Base interactions energy: -387.739 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.678 local terms energy: -174.861807 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -393.037704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.037704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.037704 (E_RNA) where: Base-Base interactions energy: -230.105 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.293 local terms energy: -162.639635 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -433.219734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.219734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.219734 (E_RNA) where: Base-Base interactions energy: -285.337 where: short stacking energy: -119.018 Base-Backbone interact. energy: 1.493 local terms energy: -149.375265 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -184.133065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.133065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.133065 (E_RNA) where: Base-Base interactions energy: -60.479 where: short stacking energy: -62.522 Base-Backbone interact. energy: -0.423 local terms energy: -123.230471 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -210.700716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.700716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.700716 (E_RNA) where: Base-Base interactions energy: -96.135 where: short stacking energy: -66.623 Base-Backbone interact. energy: -1.348 local terms energy: -113.218004 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -710.085989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.085989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.085989 (E_RNA) where: Base-Base interactions energy: -484.792 where: short stacking energy: -231.138 Base-Backbone interact. energy: 1.009 local terms energy: -226.303191 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -680.471725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.471725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.471725 (E_RNA) where: Base-Base interactions energy: -459.241 where: short stacking energy: -210.904 Base-Backbone interact. energy: -1.417 local terms energy: -219.813767 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -676.677115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.677115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.677115 (E_RNA) where: Base-Base interactions energy: -464.452 where: short stacking energy: -190.255 Base-Backbone interact. energy: 0.530 local terms energy: -212.754886 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -678.019770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.019770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.019770 (E_RNA) where: Base-Base interactions energy: -466.665 where: short stacking energy: -203.535 Base-Backbone interact. energy: -1.108 local terms energy: -210.246626 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -633.937577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.937577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.937577 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -179.231 Base-Backbone interact. energy: -0.272 local terms energy: -202.945597 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -584.872973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872973 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -176.956 Base-Backbone interact. energy: -0.363 local terms energy: -184.557094 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -483.404680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.404680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.404680 (E_RNA) where: Base-Base interactions energy: -320.319 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.228 local terms energy: -162.857430 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -31.302 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: 332 Temperature: 1.250000 Total energy: -392.166010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.166010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.166010 (E_RNA) where: Base-Base interactions energy: -242.344 where: short stacking energy: -106.115 Base-Backbone interact. energy: 0.153 local terms energy: -149.975639 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -238.510418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.510418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.510418 (E_RNA) where: Base-Base interactions energy: -105.378 where: short stacking energy: -57.401 Base-Backbone interact. energy: 3.051 local terms energy: -136.183857 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -203.903469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.903469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.903469 (E_RNA) where: Base-Base interactions energy: -84.602 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.966 local terms energy: -118.335922 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -699.728344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.728344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.728344 (E_RNA) where: Base-Base interactions energy: -469.272 where: short stacking energy: -209.610 Base-Backbone interact. energy: -0.164 local terms energy: -230.291983 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -680.829184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.829184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.829184 (E_RNA) where: Base-Base interactions energy: -462.358 where: short stacking energy: -193.239 Base-Backbone interact. energy: 0.788 local terms energy: -219.259394 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -668.932084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.932084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.932084 (E_RNA) where: Base-Base interactions energy: -465.266 where: short stacking energy: -194.131 Base-Backbone interact. energy: 1.401 local terms energy: -205.067591 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -682.586813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.586813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.586813 (E_RNA) where: Base-Base interactions energy: -481.644 where: short stacking energy: -208.132 Base-Backbone interact. energy: 1.284 local terms energy: -202.226274 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -629.330935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.330935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.330935 (E_RNA) where: Base-Base interactions energy: -427.824 where: short stacking energy: -178.476 Base-Backbone interact. energy: 1.566 local terms energy: -203.072765 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -54.893 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -607.418164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.418164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418164 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -181.402 Base-Backbone interact. energy: -1.149 local terms energy: -172.836843 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -494.362752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.362752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.362752 (E_RNA) where: Base-Base interactions energy: -328.541 where: short stacking energy: -146.083 Base-Backbone interact. energy: -1.065 local terms energy: -164.756516 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -354.958102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.958102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.958102 (E_RNA) where: Base-Base interactions energy: -209.414 where: short stacking energy: -102.059 Base-Backbone interact. energy: -1.419 local terms energy: -144.125034 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -242.076195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.076195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.076195 (E_RNA) where: Base-Base interactions energy: -120.428 where: short stacking energy: -82.609 Base-Backbone interact. energy: 3.783 local terms energy: -125.432018 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -209.901902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.901902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.901902 (E_RNA) where: Base-Base interactions energy: -79.057 where: short stacking energy: -57.570 Base-Backbone interact. energy: 0.851 local terms energy: -131.695998 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -696.635032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.635032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.635032 (E_RNA) where: Base-Base interactions energy: -457.423 where: short stacking energy: -225.101 Base-Backbone interact. energy: -0.884 local terms energy: -238.328188 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -657.799414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.799414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.799414 (E_RNA) where: Base-Base interactions energy: -433.095 where: short stacking energy: -198.659 Base-Backbone interact. energy: -0.077 local terms energy: -224.627420 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -57.585 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -668.999322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.999322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.999322 (E_RNA) where: Base-Base interactions energy: -474.386 where: short stacking energy: -186.757 Base-Backbone interact. energy: -1.052 local terms energy: -193.561030 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -672.366008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.366008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.366008 (E_RNA) where: Base-Base interactions energy: -462.787 where: short stacking energy: -191.038 Base-Backbone interact. energy: 2.578 local terms energy: -212.157088 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -618.736085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.736085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.736085 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.679 local terms energy: -199.664326 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -605.979693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.979693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.979693 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -189.451 Base-Backbone interact. energy: -0.318 local terms energy: -201.601073 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -33.830 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: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -443.005869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.005869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.005869 (E_RNA) where: Base-Base interactions energy: -289.183 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.464 local terms energy: -153.358055 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -361.908711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.908711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.908711 (E_RNA) where: Base-Base interactions energy: -210.513 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.254 local terms energy: -151.141926 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -20.698 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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -226.404838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.404838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.404838 (E_RNA) where: Base-Base interactions energy: -98.190 where: short stacking energy: -58.039 Base-Backbone interact. energy: -0.934 local terms energy: -127.280287 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -217.802456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.802456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.802456 (E_RNA) where: Base-Base interactions energy: -93.174 where: short stacking energy: -73.060 Base-Backbone interact. energy: -0.608 local terms energy: -124.020454 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -706.534507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.534507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.534507 (E_RNA) where: Base-Base interactions energy: -469.706 where: short stacking energy: -220.373 Base-Backbone interact. energy: -0.044 local terms energy: -236.784673 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -72.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -685.396327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.396327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.396327 (E_RNA) where: Base-Base interactions energy: -472.091 where: short stacking energy: -183.966 Base-Backbone interact. energy: -1.269 local terms energy: -212.036331 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -54.896 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -661.605348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.605348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.605348 (E_RNA) where: Base-Base interactions energy: -453.673 where: short stacking energy: -204.690 Base-Backbone interact. energy: -0.667 local terms energy: -207.265392 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -67.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -690.250568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.250568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.250568 (E_RNA) where: Base-Base interactions energy: -477.195 where: short stacking energy: -200.214 Base-Backbone interact. energy: -2.454 local terms energy: -210.601989 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -611.575331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.575331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575331 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -180.761 Base-Backbone interact. energy: -0.961 local terms energy: -193.659929 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -54.250 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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -591.265836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.265836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.265836 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -183.466 Base-Backbone interact. energy: -0.174 local terms energy: -174.054022 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -435.844759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.844759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.844759 (E_RNA) where: Base-Base interactions energy: -287.717 where: short stacking energy: -123.351 Base-Backbone interact. energy: 2.426 local terms energy: -150.553962 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -7.972 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -361.175570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.175570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.175570 (E_RNA) where: Base-Base interactions energy: -217.202 where: short stacking energy: -112.459 Base-Backbone interact. energy: 0.079 local terms energy: -144.052589 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -196.053559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.053559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.053559 (E_RNA) where: Base-Base interactions energy: -74.158 where: short stacking energy: -65.388 Base-Backbone interact. energy: -1.164 local terms energy: -120.731419 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: 0.984 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -184.839471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.839471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.839471 (E_RNA) where: Base-Base interactions energy: -58.640 where: short stacking energy: -48.909 Base-Backbone interact. energy: -0.081 local terms energy: -126.118320 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -701.304185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.304185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.304185 (E_RNA) where: Base-Base interactions energy: -468.263 where: short stacking energy: -220.100 Base-Backbone interact. energy: 0.702 local terms energy: -233.743453 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -70.419 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -686.942577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.942577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.942577 (E_RNA) where: Base-Base interactions energy: -474.497 where: short stacking energy: -199.338 Base-Backbone interact. energy: -0.541 local terms energy: -211.904349 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -699.086765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.086765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.086765 (E_RNA) where: Base-Base interactions energy: -486.349 where: short stacking energy: -205.678 Base-Backbone interact. energy: -0.988 local terms energy: -211.749928 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -652.796292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.796292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.796292 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -193.994 Base-Backbone interact. energy: -0.594 local terms energy: -212.166167 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -66.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -584.852602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.852602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.852602 (E_RNA) where: Base-Base interactions energy: -399.131 where: short stacking energy: -163.951 Base-Backbone interact. energy: 2.576 local terms energy: -188.297444 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -37.836 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -571.075900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.075900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075900 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -159.390 Base-Backbone interact. energy: 1.744 local terms energy: -176.741996 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -451.300465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.300465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.300465 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -127.589 Base-Backbone interact. energy: 1.330 local terms energy: -158.508595 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -392.810335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.810335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.810335 (E_RNA) where: Base-Base interactions energy: -239.174 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.324 local terms energy: -153.312996 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -197.794715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.794715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.794715 (E_RNA) where: Base-Base interactions energy: -74.257 where: short stacking energy: -75.184 Base-Backbone interact. energy: 3.179 local terms energy: -126.717376 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -192.040508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.040508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.040508 (E_RNA) where: Base-Base interactions energy: -73.846 where: short stacking energy: -58.230 Base-Backbone interact. energy: -0.559 local terms energy: -117.636152 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -3.243 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -696.563410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.563410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.563410 (E_RNA) where: Base-Base interactions energy: -468.588 where: short stacking energy: -214.956 Base-Backbone interact. energy: -0.687 local terms energy: -227.288478 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -716.701366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.701366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.701366 (E_RNA) where: Base-Base interactions energy: -491.871 where: short stacking energy: -210.398 Base-Backbone interact. energy: -0.953 local terms energy: -223.877060 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -57.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -661.650745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.650745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.650745 (E_RNA) where: Base-Base interactions energy: -464.583 where: short stacking energy: -193.435 Base-Backbone interact. energy: -1.322 local terms energy: -195.745614 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -55.934 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -651.212739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.212739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.212739 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -211.149 Base-Backbone interact. energy: -0.021 local terms energy: -224.359619 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -67.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -618.190824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.190824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.190824 (E_RNA) where: Base-Base interactions energy: -407.453 where: short stacking energy: -188.430 Base-Backbone interact. energy: -0.778 local terms energy: -209.960406 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -24.755 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: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -578.217082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.217082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.217082 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -173.135 Base-Backbone interact. energy: -1.249 local terms energy: -176.580525 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -31.313 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: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -416.067441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.067441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.067441 (E_RNA) where: Base-Base interactions energy: -254.359 where: short stacking energy: -119.589 Base-Backbone interact. energy: -0.501 local terms energy: -161.206969 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -387.965018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.965018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.965018 (E_RNA) where: Base-Base interactions energy: -218.827 where: short stacking energy: -117.085 Base-Backbone interact. energy: 0.259 local terms energy: -169.396380 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -218.458028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.458028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.458028 (E_RNA) where: Base-Base interactions energy: -106.209 where: short stacking energy: -65.891 Base-Backbone interact. energy: -0.676 local terms energy: -111.572972 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -208.266743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.266743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.266743 (E_RNA) where: Base-Base interactions energy: -79.243 where: short stacking energy: -59.873 Base-Backbone interact. energy: -1.824 local terms energy: -127.199597 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -721.009957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.009957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.009957 (E_RNA) where: Base-Base interactions energy: -493.412 where: short stacking energy: -225.204 Base-Backbone interact. energy: -0.662 local terms energy: -226.936594 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -33.890 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: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -703.231642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.231642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.231642 (E_RNA) where: Base-Base interactions energy: -475.641 where: short stacking energy: -224.726 Base-Backbone interact. energy: -0.330 local terms energy: -227.260870 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -72.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -668.303809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.303809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.303809 (E_RNA) where: Base-Base interactions energy: -449.231 where: short stacking energy: -199.541 Base-Backbone interact. energy: -0.433 local terms energy: -218.639802 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -62.484 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -643.136296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.136296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.136296 (E_RNA) where: Base-Base interactions energy: -451.983 where: short stacking energy: -168.700 Base-Backbone interact. energy: -2.560 local terms energy: -188.593377 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -612.250960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.250960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.250960 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -183.879 Base-Backbone interact. energy: -1.260 local terms energy: -200.442675 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -46.543 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: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -572.281321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.281321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281321 (E_RNA) where: Base-Base interactions energy: -388.247 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.646 local terms energy: -183.387784 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -394.420616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.420616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.420616 (E_RNA) where: Base-Base interactions energy: -253.795 where: short stacking energy: -123.415 Base-Backbone interact. energy: 1.376 local terms energy: -142.001255 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -369.729338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.729338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.729338 (E_RNA) where: Base-Base interactions energy: -208.815 where: short stacking energy: -89.202 Base-Backbone interact. energy: -1.651 local terms energy: -159.263747 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -196.819341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.819341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.819341 (E_RNA) where: Base-Base interactions energy: -61.242 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.064 local terms energy: -135.512952 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -187.567227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.567227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.567227 (E_RNA) where: Base-Base interactions energy: -59.717 where: short stacking energy: -48.465 Base-Backbone interact. energy: -1.626 local terms energy: -126.224265 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: 4.477 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: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -721.363372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.363372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.363372 (E_RNA) where: Base-Base interactions energy: -506.120 where: short stacking energy: -216.400 Base-Backbone interact. energy: -1.660 local terms energy: -213.583031 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -672.204227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.204227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.204227 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -211.861 Base-Backbone interact. energy: 0.824 local terms energy: -221.624671 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -66.314 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: 339 Temperature: 1.000000 Total energy: -692.802360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.802360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.802360 (E_RNA) where: Base-Base interactions energy: -464.595 where: short stacking energy: -225.503 Base-Backbone interact. energy: 1.192 local terms energy: -229.399573 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -69.893 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -621.907508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.907508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.907508 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.852 local terms energy: -190.342170 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -592.412875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412875 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -172.783 Base-Backbone interact. energy: 0.708 local terms energy: -189.169197 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -581.593408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593408 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -178.366 Base-Backbone interact. energy: -0.229 local terms energy: -178.943946 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -375.753897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.753897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.753897 (E_RNA) where: Base-Base interactions energy: -227.448 where: short stacking energy: -124.925 Base-Backbone interact. energy: -0.723 local terms energy: -147.582265 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -386.341743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.341743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.341743 (E_RNA) where: Base-Base interactions energy: -223.033 where: short stacking energy: -123.757 Base-Backbone interact. energy: -0.897 local terms energy: -162.411825 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -32.212 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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -199.746969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.746969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.746969 (E_RNA) where: Base-Base interactions energy: -69.400 where: short stacking energy: -60.468 Base-Backbone interact. energy: 0.393 local terms energy: -130.739782 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -218.939309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.939309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.939309 (E_RNA) where: Base-Base interactions energy: -99.360 where: short stacking energy: -68.240 Base-Backbone interact. energy: -0.506 local terms energy: -119.074153 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -686.655901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.655901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.655901 (E_RNA) where: Base-Base interactions energy: -468.801 where: short stacking energy: -216.136 Base-Backbone interact. energy: -0.601 local terms energy: -217.254235 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -710.058291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.058291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.058291 (E_RNA) where: Base-Base interactions energy: -500.968 where: short stacking energy: -208.737 Base-Backbone interact. energy: 0.377 local terms energy: -209.467762 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -684.037077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.037077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.037077 (E_RNA) where: Base-Base interactions energy: -456.915 where: short stacking energy: -215.432 Base-Backbone interact. energy: -0.014 local terms energy: -227.108016 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -69.874 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: 340 Temperature: 1.050000 Total energy: -648.588450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.588450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.588450 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -174.410 Base-Backbone interact. energy: 0.089 local terms energy: -204.616277 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -49.067 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -580.495512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.495512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.495512 (E_RNA) where: Base-Base interactions energy: -385.528 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.744 local terms energy: -194.223699 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -578.365749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.365749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365749 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.390 local terms energy: -183.172519 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -388.576096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.576096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.576096 (E_RNA) where: Base-Base interactions energy: -236.629 where: short stacking energy: -99.619 Base-Backbone interact. energy: 1.170 local terms energy: -153.116606 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -21.686 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -376.889643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.889643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.889643 (E_RNA) where: Base-Base interactions energy: -208.435 where: short stacking energy: -100.845 Base-Backbone interact. energy: -0.220 local terms energy: -168.234716 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -212.567873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.567873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.567873 (E_RNA) where: Base-Base interactions energy: -77.474 where: short stacking energy: -67.787 Base-Backbone interact. energy: -0.422 local terms energy: -134.671631 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.859 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -208.142759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.142759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.142759 (E_RNA) where: Base-Base interactions energy: -87.002 where: short stacking energy: -60.214 Base-Backbone interact. energy: 0.027 local terms energy: -121.167021 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -693.460259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.460259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.460259 (E_RNA) where: Base-Base interactions energy: -461.752 where: short stacking energy: -219.618 Base-Backbone interact. energy: -0.220 local terms energy: -231.488673 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -28.884 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -722.867676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.867676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.867676 (E_RNA) where: Base-Base interactions energy: -495.693 where: short stacking energy: -215.634 Base-Backbone interact. energy: -1.207 local terms energy: -225.968371 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -62.913 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: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -688.084736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.084736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.084736 (E_RNA) where: Base-Base interactions energy: -455.414 where: short stacking energy: -210.679 Base-Backbone interact. energy: -0.175 local terms energy: -232.495748 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -67.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -649.351739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.351739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.351739 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -183.630 Base-Backbone interact. energy: -0.750 local terms energy: -206.907666 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -60.085 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -575.554325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.554325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554325 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -171.202 Base-Backbone interact. energy: 1.926 local terms energy: -191.125942 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -48.463 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: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -585.862005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862005 (E_RNA) where: Base-Base interactions energy: -407.748 where: short stacking energy: -175.525 Base-Backbone interact. energy: 0.437 local terms energy: -178.550927 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -50.782 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -394.934200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.934200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.934200 (E_RNA) where: Base-Base interactions energy: -257.395 where: short stacking energy: -120.008 Base-Backbone interact. energy: 0.362 local terms energy: -137.900401 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -378.472316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.472316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.472316 (E_RNA) where: Base-Base interactions energy: -217.124 where: short stacking energy: -101.783 Base-Backbone interact. energy: 1.034 local terms energy: -162.382427 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -201.476766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.476766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.476766 (E_RNA) where: Base-Base interactions energy: -68.966 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.701 local terms energy: -131.809450 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -0.057 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -190.092597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.092597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.092597 (E_RNA) where: Base-Base interactions energy: -74.472 where: short stacking energy: -69.337 Base-Backbone interact. energy: 2.166 local terms energy: -117.786900 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -6.887 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -721.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.518682 (E_RNA) where: Base-Base interactions energy: -504.699 where: short stacking energy: -211.354 Base-Backbone interact. energy: -0.426 local terms energy: -216.393397 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -60.713 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -712.245243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.245243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.245243 (E_RNA) where: Base-Base interactions energy: -475.554 where: short stacking energy: -226.186 Base-Backbone interact. energy: -1.247 local terms energy: -235.444181 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -74.962 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: 342 Temperature: 1.000000 Total energy: -679.046963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.046963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.046963 (E_RNA) where: Base-Base interactions energy: -463.167 where: short stacking energy: -190.792 Base-Backbone interact. energy: -0.289 local terms energy: -215.591585 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -57.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -667.338841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.338841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.338841 (E_RNA) where: Base-Base interactions energy: -453.426 where: short stacking energy: -211.807 Base-Backbone interact. energy: -0.950 local terms energy: -212.963355 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -619.897277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.897277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.897277 (E_RNA) where: Base-Base interactions energy: -430.299 where: short stacking energy: -178.071 Base-Backbone interact. energy: 2.001 local terms energy: -191.599286 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -52.379 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: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -603.297065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.297065 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -196.957 Base-Backbone interact. energy: 0.411 local terms energy: -184.662677 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -394.230619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.230619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.230619 (E_RNA) where: Base-Base interactions energy: -241.924 where: short stacking energy: -128.678 Base-Backbone interact. energy: -0.445 local terms energy: -151.861912 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -378.229615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.229615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.229615 (E_RNA) where: Base-Base interactions energy: -237.451 where: short stacking energy: -125.659 Base-Backbone interact. energy: -0.466 local terms energy: -140.312749 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -217.966301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.966301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.966301 (E_RNA) where: Base-Base interactions energy: -81.990 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.134 local terms energy: -135.842145 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -189.260906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.260906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.260906 (E_RNA) where: Base-Base interactions energy: -78.674 where: short stacking energy: -66.409 Base-Backbone interact. energy: 0.648 local terms energy: -111.235183 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -731.196141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.196141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.196141 (E_RNA) where: Base-Base interactions energy: -505.847 where: short stacking energy: -213.687 Base-Backbone interact. energy: -1.836 local terms energy: -223.513934 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -59.571 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -667.822700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.822700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.822700 (E_RNA) where: Base-Base interactions energy: -460.497 where: short stacking energy: -191.634 Base-Backbone interact. energy: -0.041 local terms energy: -207.284543 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -688.118175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.118175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.118175 (E_RNA) where: Base-Base interactions energy: -469.261 where: short stacking energy: -222.686 Base-Backbone interact. energy: 0.662 local terms energy: -219.519148 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -651.127788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.127788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.127788 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -200.101 Base-Backbone interact. energy: -0.648 local terms energy: -208.265241 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -64.272 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -600.150787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.150787 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -183.707 Base-Backbone interact. energy: 0.843 local terms energy: -191.681851 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -606.266035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266035 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -179.757 Base-Backbone interact. energy: -0.328 local terms energy: -190.040467 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -396.354012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.354012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.354012 (E_RNA) where: Base-Base interactions energy: -243.182 where: short stacking energy: -135.108 Base-Backbone interact. energy: 0.009 local terms energy: -153.180923 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -368.978559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.978559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.978559 (E_RNA) where: Base-Base interactions energy: -218.510 where: short stacking energy: -107.216 Base-Backbone interact. energy: 1.626 local terms energy: -152.095247 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -18.978 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: 343 Temperature: 1.300000 Total energy: -211.945974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.945974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.945974 (E_RNA) where: Base-Base interactions energy: -82.532 where: short stacking energy: -71.902 Base-Backbone interact. energy: 2.121 local terms energy: -131.534876 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -179.739429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.739429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.739429 (E_RNA) where: Base-Base interactions energy: -67.248 where: short stacking energy: -49.411 Base-Backbone interact. energy: 1.463 local terms energy: -113.953872 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: 5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -722.739209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.739209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.739209 (E_RNA) where: Base-Base interactions energy: -497.590 where: short stacking energy: -222.648 Base-Backbone interact. energy: -0.566 local terms energy: -224.583920 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -58.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -671.051715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.051715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.051715 (E_RNA) where: Base-Base interactions energy: -459.862 where: short stacking energy: -195.261 Base-Backbone interact. energy: -0.450 local terms energy: -210.739963 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -676.608325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.608325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.608325 (E_RNA) where: Base-Base interactions energy: -454.090 where: short stacking energy: -220.578 Base-Backbone interact. energy: -0.007 local terms energy: -222.511158 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -69.607 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -648.535582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.535582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.535582 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -203.871 Base-Backbone interact. energy: -0.331 local terms energy: -217.320695 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -63.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -586.564879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.564879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564879 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -171.197 Base-Backbone interact. energy: 2.009 local terms energy: -179.936675 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -616.005081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.005081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.005081 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -196.955 Base-Backbone interact. energy: -0.621 local terms energy: -186.270873 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -433.647938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.647938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.647938 (E_RNA) where: Base-Base interactions energy: -271.956 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.885 local terms energy: -160.806181 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -361.369584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.369584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.369584 (E_RNA) where: Base-Base interactions energy: -212.459 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.441 local terms energy: -148.469552 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -209.181281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.181281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.181281 (E_RNA) where: Base-Base interactions energy: -101.553 where: short stacking energy: -67.667 Base-Backbone interact. energy: 0.659 local terms energy: -108.287257 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: 0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -181.702600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.702600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.702600 (E_RNA) where: Base-Base interactions energy: -57.885 where: short stacking energy: -54.049 Base-Backbone interact. energy: -0.805 local terms energy: -123.012525 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: 6.849 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -718.999623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.999623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.999623 (E_RNA) where: Base-Base interactions energy: -506.034 where: short stacking energy: -215.025 Base-Backbone interact. energy: -0.208 local terms energy: -212.758421 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -687.522623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.522623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.522623 (E_RNA) where: Base-Base interactions energy: -453.196 where: short stacking energy: -225.439 Base-Backbone interact. energy: -0.014 local terms energy: -234.312558 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -653.979204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.979204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.979204 (E_RNA) where: Base-Base interactions energy: -452.167 where: short stacking energy: -181.660 Base-Backbone interact. energy: -0.459 local terms energy: -201.354050 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -51.603 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -627.755000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.755000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.755000 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -203.083 Base-Backbone interact. energy: 2.606 local terms energy: -196.716693 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -59.979 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -662.882966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.882966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.882966 (E_RNA) where: Base-Base interactions energy: -443.627 where: short stacking energy: -203.844 Base-Backbone interact. energy: -0.359 local terms energy: -218.896883 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -592.121674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121674 (E_RNA) where: Base-Base interactions energy: -403.112 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.704 local terms energy: -188.305620 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -435.905509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.905509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.905509 (E_RNA) where: Base-Base interactions energy: -271.348 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.482 local terms energy: -164.075212 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -368.282586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.282586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.282586 (E_RNA) where: Base-Base interactions energy: -226.604 where: short stacking energy: -113.541 Base-Backbone interact. energy: -1.353 local terms energy: -140.325500 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -16.259 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: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -243.444463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.444463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.444463 (E_RNA) where: Base-Base interactions energy: -117.724 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.918 local terms energy: -124.802687 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -2.098 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: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -180.676402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.676402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.676402 (E_RNA) where: Base-Base interactions energy: -50.453 where: short stacking energy: -49.110 Base-Backbone interact. energy: 0.106 local terms energy: -130.329438 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -719.120056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.120056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.120056 (E_RNA) where: Base-Base interactions energy: -500.677 where: short stacking energy: -212.710 Base-Backbone interact. energy: -1.864 local terms energy: -216.579596 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -58.140 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: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -687.690792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.690792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.690792 (E_RNA) where: Base-Base interactions energy: -467.461 where: short stacking energy: -207.211 Base-Backbone interact. energy: 0.014 local terms energy: -220.243684 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -63.944 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: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -633.289425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.289425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.289425 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -194.605 Base-Backbone interact. energy: -1.231 local terms energy: -194.135364 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -638.818551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.818551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.818551 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -180.767 Base-Backbone interact. energy: -0.411 local terms energy: -196.252382 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -611.668677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.668677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.668677 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -180.182 Base-Backbone interact. energy: -0.427 local terms energy: -196.788822 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -627.312227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.312227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.312227 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -191.884 Base-Backbone interact. energy: -0.667 local terms energy: -212.531126 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -418.593197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.593197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.593197 (E_RNA) where: Base-Base interactions energy: -276.173 where: short stacking energy: -120.829 Base-Backbone interact. energy: -0.546 local terms energy: -141.874064 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -389.538915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.538915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.538915 (E_RNA) where: Base-Base interactions energy: -264.450 where: short stacking energy: -124.976 Base-Backbone interact. energy: 1.396 local terms energy: -126.484442 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -21.410 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -211.918847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.918847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.918847 (E_RNA) where: Base-Base interactions energy: -69.909 where: short stacking energy: -69.909 Base-Backbone interact. energy: -0.348 local terms energy: -141.661526 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -285.018899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.018899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.018899 (E_RNA) where: Base-Base interactions energy: -158.726 where: short stacking energy: -77.615 Base-Backbone interact. energy: -2.251 local terms energy: -124.041853 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -16.872 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -724.017949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.017949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.017949 (E_RNA) where: Base-Base interactions energy: -495.417 where: short stacking energy: -221.040 Base-Backbone interact. energy: -1.009 local terms energy: -227.592085 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -58.631 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -682.577096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.577096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.577096 (E_RNA) where: Base-Base interactions energy: -454.677 where: short stacking energy: -222.348 Base-Backbone interact. energy: -0.326 local terms energy: -227.574377 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -69.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -627.801866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.801866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.801866 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -188.078 Base-Backbone interact. energy: -0.138 local terms energy: -200.777232 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -650.188338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.188338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.188338 (E_RNA) where: Base-Base interactions energy: -448.699 where: short stacking energy: -199.950 Base-Backbone interact. energy: -1.308 local terms energy: -200.181496 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -618.591745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.591745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.591745 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -190.237 Base-Backbone interact. energy: 0.608 local terms energy: -204.564696 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -54.523 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -622.564433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.564433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.564433 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -201.140 Base-Backbone interact. energy: -0.360 local terms energy: -210.183324 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -62.228 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -423.791840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.791840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.791840 (E_RNA) where: Base-Base interactions energy: -275.077 where: short stacking energy: -137.133 Base-Backbone interact. energy: -0.693 local terms energy: -148.021954 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -226.045455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.045455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.045455 (E_RNA) where: Base-Base interactions energy: -77.978 where: short stacking energy: -54.699 Base-Backbone interact. energy: 0.327 local terms energy: -148.395145 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -336.594728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.594728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.594728 (E_RNA) where: Base-Base interactions energy: -186.292 where: short stacking energy: -98.086 Base-Backbone interact. energy: -0.318 local terms energy: -149.984811 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -299.849351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.849351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.849351 (E_RNA) where: Base-Base interactions energy: -177.636 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.354 local terms energy: -121.858874 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -0.637 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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -738.499804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.499804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.499804 (E_RNA) where: Base-Base interactions energy: -513.674 where: short stacking energy: -215.018 Base-Backbone interact. energy: -1.610 local terms energy: -223.215643 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -681.217574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.217574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.217574 (E_RNA) where: Base-Base interactions energy: -450.431 where: short stacking energy: -212.843 Base-Backbone interact. energy: -1.719 local terms energy: -229.067278 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -676.730271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.730271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.730271 (E_RNA) where: Base-Base interactions energy: -467.947 where: short stacking energy: -195.198 Base-Backbone interact. energy: -0.838 local terms energy: -207.945899 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -637.341698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.341698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.341698 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -187.313 Base-Backbone interact. energy: -0.370 local terms energy: -198.783252 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -22.878 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: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -615.638327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.638327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.638327 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -198.870 Base-Backbone interact. energy: -0.423 local terms energy: -197.388891 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -53.730 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: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -637.371788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.371788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.371788 (E_RNA) where: Base-Base interactions energy: -433.773 where: short stacking energy: -176.191 Base-Backbone interact. energy: -1.157 local terms energy: -202.442515 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -56.481 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -433.953875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.953875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.953875 (E_RNA) where: Base-Base interactions energy: -274.147 where: short stacking energy: -132.509 Base-Backbone interact. energy: -1.516 local terms energy: -158.290750 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -22.010 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -220.306414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.306414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.306414 (E_RNA) where: Base-Base interactions energy: -97.854 where: short stacking energy: -73.044 Base-Backbone interact. energy: -0.202 local terms energy: -122.249712 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -323.528941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.528941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.528941 (E_RNA) where: Base-Base interactions energy: -188.379 where: short stacking energy: -103.716 Base-Backbone interact. energy: -0.047 local terms energy: -135.102568 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -318.460140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.460140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.460140 (E_RNA) where: Base-Base interactions energy: -187.950 where: short stacking energy: -89.269 Base-Backbone interact. energy: -0.840 local terms energy: -129.670152 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -724.935303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.935303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.935303 (E_RNA) where: Base-Base interactions energy: -503.634 where: short stacking energy: -208.020 Base-Backbone interact. energy: -0.781 local terms energy: -220.520750 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -688.321430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.321430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.321430 (E_RNA) where: Base-Base interactions energy: -462.554 where: short stacking energy: -199.246 Base-Backbone interact. energy: -0.876 local terms energy: -224.890650 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -62.130 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: 349 Temperature: 1.000000 Total energy: -672.043055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.043055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.043055 (E_RNA) where: Base-Base interactions energy: -445.702 where: short stacking energy: -211.683 Base-Backbone interact. energy: -0.742 local terms energy: -225.598852 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -28.040 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -622.172254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.172254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.172254 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -196.733 Base-Backbone interact. energy: -1.289 local terms energy: -197.918695 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -638.189259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.189259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.189259 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -199.744 Base-Backbone interact. energy: -0.135 local terms energy: -204.856629 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -62.402 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -630.517779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.517779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.517779 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -192.036 Base-Backbone interact. energy: -0.061 local terms energy: -197.056752 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -26.673 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -451.062209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.062209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.062209 (E_RNA) where: Base-Base interactions energy: -281.988 where: short stacking energy: -151.894 Base-Backbone interact. energy: -1.179 local terms energy: -167.895992 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -33.566 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: 349 Temperature: 1.250000 Total energy: -336.267256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.267256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.267256 (E_RNA) where: Base-Base interactions energy: -183.281 where: short stacking energy: -107.977 Base-Backbone interact. energy: -1.623 local terms energy: -151.362632 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -198.434278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.434278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.434278 (E_RNA) where: Base-Base interactions energy: -80.841 where: short stacking energy: -61.302 Base-Backbone interact. energy: 0.495 local terms energy: -118.088275 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: 0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -302.209267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.209267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.209267 (E_RNA) where: Base-Base interactions energy: -173.934 where: short stacking energy: -90.286 Base-Backbone interact. energy: -1.041 local terms energy: -127.234571 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -725.302393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.302393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.302393 (E_RNA) where: Base-Base interactions energy: -509.356 where: short stacking energy: -199.909 Base-Backbone interact. energy: -0.817 local terms energy: -215.129958 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -53.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -696.932543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.932543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.932543 (E_RNA) where: Base-Base interactions energy: -471.142 where: short stacking energy: -206.098 Base-Backbone interact. energy: 1.045 local terms energy: -226.835760 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -30.934 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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -650.928612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.928612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.928612 (E_RNA) where: Base-Base interactions energy: -440.674 where: short stacking energy: -185.281 Base-Backbone interact. energy: -0.936 local terms energy: -209.318984 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -55.951 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -652.206331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.206331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.206331 (E_RNA) where: Base-Base interactions energy: -448.641 where: short stacking energy: -201.890 Base-Backbone interact. energy: -0.152 local terms energy: -203.412807 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -626.182011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.182011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.182011 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -198.002 Base-Backbone interact. energy: -0.115 local terms energy: -197.846194 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -626.684300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.684300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.684300 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -192.986 Base-Backbone interact. energy: -0.196 local terms energy: -212.454846 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -66.853 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -425.484768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.484768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.484768 (E_RNA) where: Base-Base interactions energy: -264.731 where: short stacking energy: -144.383 Base-Backbone interact. energy: 0.614 local terms energy: -161.367900 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -36.090 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -349.099060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099060 (E_RNA) where: Base-Base interactions energy: -216.243 where: short stacking energy: -103.777 Base-Backbone interact. energy: -1.579 local terms energy: -131.277559 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -299.318211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.318211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.318211 (E_RNA) where: Base-Base interactions energy: -181.826 where: short stacking energy: -86.883 Base-Backbone interact. energy: 1.033 local terms energy: -118.524729 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -193.282270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.282270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.282270 (E_RNA) where: Base-Base interactions energy: -67.227 where: short stacking energy: -65.301 Base-Backbone interact. energy: -0.741 local terms energy: -125.313886 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -1.085 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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -724.091861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.091861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.091861 (E_RNA) where: Base-Base interactions energy: -505.498 where: short stacking energy: -194.463 Base-Backbone interact. energy: 2.275 local terms energy: -220.868953 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -54.084 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -700.200158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.200158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.200158 (E_RNA) where: Base-Base interactions energy: -496.289 where: short stacking energy: -202.236 Base-Backbone interact. energy: -1.682 local terms energy: -202.229763 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -63.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -646.553783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.553783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.553783 (E_RNA) where: Base-Base interactions energy: -453.229 where: short stacking energy: -191.767 Base-Backbone interact. energy: -0.580 local terms energy: -192.745381 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -640.578005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.578005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.578005 (E_RNA) where: Base-Base interactions energy: -429.650 where: short stacking energy: -197.392 Base-Backbone interact. energy: -0.032 local terms energy: -210.895935 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -58.170 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -631.893423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.893423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.893423 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -197.520 Base-Backbone interact. energy: -0.734 local terms energy: -211.190102 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -59.289 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -626.014415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.014415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.014415 (E_RNA) where: Base-Base interactions energy: -417.119 where: short stacking energy: -211.063 Base-Backbone interact. energy: -0.908 local terms energy: -207.987389 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -70.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -396.908040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908040 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -121.917 Base-Backbone interact. energy: 0.432 local terms energy: -157.100772 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -350.736347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.736347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.736347 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -113.966 Base-Backbone interact. energy: -0.480 local terms energy: -130.423476 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -322.497405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.497405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.497405 (E_RNA) where: Base-Base interactions energy: -193.412 where: short stacking energy: -107.333 Base-Backbone interact. energy: 0.800 local terms energy: -129.885521 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -11.657 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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -195.160550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.160550 (E_RNA) where: Base-Base interactions energy: -77.334 where: short stacking energy: -65.266 Base-Backbone interact. energy: -0.522 local terms energy: -117.304240 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -2.830 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: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -705.651718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.651718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.651718 (E_RNA) where: Base-Base interactions energy: -490.826 where: short stacking energy: -200.687 Base-Backbone interact. energy: -1.997 local terms energy: -212.828216 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -719.753140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.753140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.753140 (E_RNA) where: Base-Base interactions energy: -500.634 where: short stacking energy: -214.921 Base-Backbone interact. energy: -1.623 local terms energy: -217.495482 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -63.300 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: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -634.146928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.146928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.146928 (E_RNA) where: Base-Base interactions energy: -430.549 where: short stacking energy: -196.231 Base-Backbone interact. energy: -0.729 local terms energy: -202.868538 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -55.374 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -635.603880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.603880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.603880 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -190.546 Base-Backbone interact. energy: -0.062 local terms energy: -207.263104 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -646.458372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.458372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.458372 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -198.062 Base-Backbone interact. energy: -0.264 local terms energy: -211.084046 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -632.958286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.958286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.958286 (E_RNA) where: Base-Base interactions energy: -441.008 where: short stacking energy: -199.051 Base-Backbone interact. energy: -1.085 local terms energy: -190.865521 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -57.061 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: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -388.155648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.155648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.155648 (E_RNA) where: Base-Base interactions energy: -239.685 where: short stacking energy: -115.178 Base-Backbone interact. energy: -1.218 local terms energy: -147.252146 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -355.451322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.451322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.451322 (E_RNA) where: Base-Base interactions energy: -196.504 where: short stacking energy: -107.613 Base-Backbone interact. energy: -0.334 local terms energy: -158.614092 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -328.139308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.139308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.139308 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -90.326 Base-Backbone interact. energy: -1.142 local terms energy: -137.133478 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -9.691 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -173.112171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.112171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.112171 (E_RNA) where: Base-Base interactions energy: -73.104 where: short stacking energy: -37.200 Base-Backbone interact. energy: 3.709 local terms energy: -103.717826 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: 14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -699.997588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.997588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.997588 (E_RNA) where: Base-Base interactions energy: -477.186 where: short stacking energy: -190.739 Base-Backbone interact. energy: -1.419 local terms energy: -221.392776 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -711.686871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.686871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.686871 (E_RNA) where: Base-Base interactions energy: -498.130 where: short stacking energy: -207.198 Base-Backbone interact. energy: -1.399 local terms energy: -212.158107 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -649.275792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.275792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.275792 (E_RNA) where: Base-Base interactions energy: -450.256 where: short stacking energy: -187.230 Base-Backbone interact. energy: 0.735 local terms energy: -199.755236 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -28.140 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: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -641.865474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.865474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.865474 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -198.636 Base-Backbone interact. energy: -1.131 local terms energy: -213.983019 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -58.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -643.626789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.626789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.626789 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -190.931 Base-Backbone interact. energy: -0.536 local terms energy: -218.941244 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -63.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -596.385655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385655 (E_RNA) where: Base-Base interactions energy: -414.737 where: short stacking energy: -186.926 Base-Backbone interact. energy: -0.444 local terms energy: -181.204169 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -56.560 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: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -389.702006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.702006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.702006 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -117.122 Base-Backbone interact. energy: -2.897 local terms energy: -147.535415 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -29.705 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: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -367.100614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.100614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.100614 (E_RNA) where: Base-Base interactions energy: -208.776 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.372 local terms energy: -157.952100 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -345.064647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.064647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.064647 (E_RNA) where: Base-Base interactions energy: -198.787 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.915 local terms energy: -145.363433 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -190.824669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.824669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.824669 (E_RNA) where: Base-Base interactions energy: -72.734 where: short stacking energy: -59.357 Base-Backbone interact. energy: 2.877 local terms energy: -120.968394 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -738.564061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.564061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.564061 (E_RNA) where: Base-Base interactions energy: -526.984 where: short stacking energy: -219.764 Base-Backbone interact. energy: -0.526 local terms energy: -211.053488 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -694.130098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.130098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.130098 (E_RNA) where: Base-Base interactions energy: -478.005 where: short stacking energy: -199.092 Base-Backbone interact. energy: -0.875 local terms energy: -215.250272 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -59.699 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -660.239222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.239222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.239222 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -201.744 Base-Backbone interact. energy: -0.620 local terms energy: -215.098902 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -617.620437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.620437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.620437 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -180.073 Base-Backbone interact. energy: -0.899 local terms energy: -195.428287 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -52.310 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -631.478897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.478897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.478897 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -200.441 Base-Backbone interact. energy: -0.109 local terms energy: -210.859492 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -65.290 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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -616.532648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.532648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.532648 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -191.266 Base-Backbone interact. energy: 3.426 local terms energy: -205.652414 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -370.890236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.890236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.890236 (E_RNA) where: Base-Base interactions energy: -217.397 where: short stacking energy: -97.487 Base-Backbone interact. energy: -1.010 local terms energy: -152.482829 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -15.415 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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -377.801421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.801421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.801421 (E_RNA) where: Base-Base interactions energy: -239.728 where: short stacking energy: -102.007 Base-Backbone interact. energy: 4.608 local terms energy: -142.681530 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -348.770492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.770492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.770492 (E_RNA) where: Base-Base interactions energy: -221.160 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.313 local terms energy: -127.297588 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -12.320 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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -172.380813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.380813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.380813 (E_RNA) where: Base-Base interactions energy: -63.896 where: short stacking energy: -41.772 Base-Backbone interact. energy: -1.171 local terms energy: -107.314104 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: 12.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -734.534815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.534815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.534815 (E_RNA) where: Base-Base interactions energy: -520.724 where: short stacking energy: -210.772 Base-Backbone interact. energy: -0.222 local terms energy: -213.589220 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -671.479857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.479857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.479857 (E_RNA) where: Base-Base interactions energy: -456.178 where: short stacking energy: -207.025 Base-Backbone interact. energy: -1.707 local terms energy: -213.595107 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -60.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -685.933909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.933909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.933909 (E_RNA) where: Base-Base interactions energy: -474.077 where: short stacking energy: -185.860 Base-Backbone interact. energy: -1.130 local terms energy: -210.727688 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -60.803 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -616.816822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.816822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.816822 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -195.485 Base-Backbone interact. energy: 0.135 local terms energy: -208.468143 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -618.795106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.795106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.795106 (E_RNA) where: Base-Base interactions energy: -421.989 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.636 local terms energy: -196.170990 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -640.978250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.978250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.978250 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -203.125 Base-Backbone interact. energy: -1.062 local terms energy: -213.046027 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -67.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -378.135630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.135630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.135630 (E_RNA) where: Base-Base interactions energy: -224.978 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.318 local terms energy: -152.840099 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -14.960 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: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -364.949416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.949416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.949416 (E_RNA) where: Base-Base interactions energy: -215.549 where: short stacking energy: -114.442 Base-Backbone interact. energy: -1.429 local terms energy: -147.971268 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -345.757223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.757223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.757223 (E_RNA) where: Base-Base interactions energy: -203.648 where: short stacking energy: -82.770 Base-Backbone interact. energy: -0.440 local terms energy: -141.668621 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -13.124 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: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -192.306136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.306136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.306136 (E_RNA) where: Base-Base interactions energy: -69.044 where: short stacking energy: -63.151 Base-Backbone interact. energy: 0.441 local terms energy: -123.702628 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -2.279 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -734.053809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.053809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.053809 (E_RNA) where: Base-Base interactions energy: -504.050 where: short stacking energy: -204.362 Base-Backbone interact. energy: -0.186 local terms energy: -229.818108 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -680.888299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.888299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.888299 (E_RNA) where: Base-Base interactions energy: -477.026 where: short stacking energy: -212.226 Base-Backbone interact. energy: -0.871 local terms energy: -202.991044 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -668.271189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.271189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.271189 (E_RNA) where: Base-Base interactions energy: -458.620 where: short stacking energy: -187.921 Base-Backbone interact. energy: -3.066 local terms energy: -206.585257 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -54.609 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -624.819184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.819184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.819184 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -183.392 Base-Backbone interact. energy: -1.207 local terms energy: -197.976502 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.807 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: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -647.578023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.578023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.578023 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -217.318 Base-Backbone interact. energy: -0.413 local terms energy: -203.708083 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -65.908 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: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -585.910500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910500 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -178.227 Base-Backbone interact. energy: 1.607 local terms energy: -187.887517 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -379.546610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.546610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.546610 (E_RNA) where: Base-Base interactions energy: -212.089 where: short stacking energy: -117.053 Base-Backbone interact. energy: -1.025 local terms energy: -166.431729 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -355.238610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.238610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.238610 (E_RNA) where: Base-Base interactions energy: -207.281 where: short stacking energy: -93.598 Base-Backbone interact. energy: 0.957 local terms energy: -148.914567 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -356.382233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.382233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.382233 (E_RNA) where: Base-Base interactions energy: -218.383 where: short stacking energy: -111.484 Base-Backbone interact. energy: -1.263 local terms energy: -136.736596 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -214.310884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.310884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.310884 (E_RNA) where: Base-Base interactions energy: -97.901 where: short stacking energy: -56.008 Base-Backbone interact. energy: 1.224 local terms energy: -117.633843 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -735.125524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.125524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.125524 (E_RNA) where: Base-Base interactions energy: -518.010 where: short stacking energy: -209.865 Base-Backbone interact. energy: -0.505 local terms energy: -216.610755 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -56.165 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -674.356385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.356385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.356385 (E_RNA) where: Base-Base interactions energy: -462.729 where: short stacking energy: -187.950 Base-Backbone interact. energy: -1.282 local terms energy: -210.345631 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -660.522545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.522545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.522545 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -199.305 Base-Backbone interact. energy: -0.644 local terms energy: -215.816132 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -655.400859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.400859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.400859 (E_RNA) where: Base-Base interactions energy: -441.543 where: short stacking energy: -192.249 Base-Backbone interact. energy: -0.443 local terms energy: -213.414717 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -64.984 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -617.073602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.073602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.073602 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -188.367 Base-Backbone interact. energy: -0.194 local terms energy: -207.077965 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -621.042207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.042207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.042207 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -198.195 Base-Backbone interact. energy: -0.051 local terms energy: -198.030950 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -55.065 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -407.315897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.315897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.315897 (E_RNA) where: Base-Base interactions energy: -247.673 where: short stacking energy: -126.758 Base-Backbone interact. energy: -0.280 local terms energy: -159.363223 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -347.661789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.661789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.661789 (E_RNA) where: Base-Base interactions energy: -192.239 where: short stacking energy: -92.049 Base-Backbone interact. energy: -1.267 local terms energy: -154.155249 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -328.529874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.529874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.529874 (E_RNA) where: Base-Base interactions energy: -188.925 where: short stacking energy: -87.987 Base-Backbone interact. energy: 1.221 local terms energy: -140.826558 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -193.521852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.521852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.521852 (E_RNA) where: Base-Base interactions energy: -80.063 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.381 local terms energy: -113.076938 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -2.600 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -737.969795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.969795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.969795 (E_RNA) where: Base-Base interactions energy: -520.619 where: short stacking energy: -219.823 Base-Backbone interact. energy: -0.065 local terms energy: -217.285998 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -59.904 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -684.407062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.407062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.407062 (E_RNA) where: Base-Base interactions energy: -474.125 where: short stacking energy: -194.960 Base-Backbone interact. energy: -1.426 local terms energy: -208.855724 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -669.018089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.018089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.018089 (E_RNA) where: Base-Base interactions energy: -459.081 where: short stacking energy: -215.001 Base-Backbone interact. energy: -0.018 local terms energy: -209.918974 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -30.987 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: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -649.914128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.914128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.914128 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -184.717 Base-Backbone interact. energy: -0.716 local terms energy: -208.474278 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -624.755325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.755325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.755325 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -194.132 Base-Backbone interact. energy: 1.351 local terms energy: -195.837451 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -635.663745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.663745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.663745 (E_RNA) where: Base-Base interactions energy: -446.910 where: short stacking energy: -184.321 Base-Backbone interact. energy: 1.034 local terms energy: -189.788151 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -56.559 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: 358 Temperature: 1.200000 Total energy: -496.699082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.699082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.699082 (E_RNA) where: Base-Base interactions energy: -318.386 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.436 local terms energy: -177.876742 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -36.837 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: 358 Temperature: 1.250000 Total energy: -406.678889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.678889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.678889 (E_RNA) where: Base-Base interactions energy: -235.901 where: short stacking energy: -130.061 Base-Backbone interact. energy: -0.130 local terms energy: -170.647636 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -31.322 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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -319.564606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.564606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.564606 (E_RNA) where: Base-Base interactions energy: -178.368 where: short stacking energy: -96.135 Base-Backbone interact. energy: -0.400 local terms energy: -140.796656 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -193.930403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.930403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.930403 (E_RNA) where: Base-Base interactions energy: -71.621 where: short stacking energy: -68.221 Base-Backbone interact. energy: -0.318 local terms energy: -121.991936 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: 4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -728.387805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.387805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.387805 (E_RNA) where: Base-Base interactions energy: -516.136 where: short stacking energy: -214.858 Base-Backbone interact. energy: -0.139 local terms energy: -212.112871 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -677.684762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.684762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.684762 (E_RNA) where: Base-Base interactions energy: -452.100 where: short stacking energy: -202.926 Base-Backbone interact. energy: -0.807 local terms energy: -224.777587 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -676.905955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.905955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.905955 (E_RNA) where: Base-Base interactions energy: -470.606 where: short stacking energy: -185.021 Base-Backbone interact. energy: -1.293 local terms energy: -205.007105 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -54.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -643.008740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.008740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.008740 (E_RNA) where: Base-Base interactions energy: -445.209 where: short stacking energy: -195.455 Base-Backbone interact. energy: -1.178 local terms energy: -196.621588 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -62.699 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -618.200372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.200372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.200372 (E_RNA) where: Base-Base interactions energy: -438.458 where: short stacking energy: -172.823 Base-Backbone interact. energy: 2.653 local terms energy: -182.394927 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -597.854170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.854170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.854170 (E_RNA) where: Base-Base interactions energy: -401.150 where: short stacking energy: -177.438 Base-Backbone interact. energy: -1.097 local terms energy: -195.607143 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -503.844581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.844581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.844581 (E_RNA) where: Base-Base interactions energy: -317.487 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.635 local terms energy: -185.721840 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -331.762387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.762387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.762387 (E_RNA) where: Base-Base interactions energy: -188.425 where: short stacking energy: -101.100 Base-Backbone interact. energy: -0.316 local terms energy: -143.021854 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -367.389995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.389995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.389995 (E_RNA) where: Base-Base interactions energy: -226.081 where: short stacking energy: -115.663 Base-Backbone interact. energy: 0.531 local terms energy: -141.840022 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -185.852552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.852552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.852552 (E_RNA) where: Base-Base interactions energy: -84.553 where: short stacking energy: -65.320 Base-Backbone interact. energy: -0.890 local terms energy: -100.409873 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -711.608612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.608612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.608612 (E_RNA) where: Base-Base interactions energy: -476.985 where: short stacking energy: -231.696 Base-Backbone interact. energy: -0.313 local terms energy: -234.310893 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -733.783416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.783416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.783416 (E_RNA) where: Base-Base interactions energy: -507.243 where: short stacking energy: -204.747 Base-Backbone interact. energy: -0.731 local terms energy: -225.809437 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -659.913112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.913112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.913112 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -206.280 Base-Backbone interact. energy: -1.474 local terms energy: -216.673495 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -63.805 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -669.838393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.838393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.838393 (E_RNA) where: Base-Base interactions energy: -469.158 where: short stacking energy: -187.215 Base-Backbone interact. energy: 0.537 local terms energy: -201.217649 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -635.854301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.854301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.854301 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -195.643 Base-Backbone interact. energy: -1.196 local terms energy: -203.265976 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -54.120 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -611.338791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.338791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.338791 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -182.846 Base-Backbone interact. energy: -1.528 local terms energy: -188.013505 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -493.487786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.487786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.487786 (E_RNA) where: Base-Base interactions energy: -317.094 where: short stacking energy: -144.355 Base-Backbone interact. energy: -1.612 local terms energy: -174.781388 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -351.223969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.223969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.223969 (E_RNA) where: Base-Base interactions energy: -217.746 where: short stacking energy: -111.693 Base-Backbone interact. energy: 1.147 local terms energy: -134.625117 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -10.880 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -352.954805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.954805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.954805 (E_RNA) where: Base-Base interactions energy: -204.256 where: short stacking energy: -108.743 Base-Backbone interact. energy: 0.386 local terms energy: -149.085168 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -191.866555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.866555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.866555 (E_RNA) where: Base-Base interactions energy: -88.566 where: short stacking energy: -78.610 Base-Backbone interact. energy: -0.664 local terms energy: -102.636450 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -6.280 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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -700.759661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.759661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.759661 (E_RNA) where: Base-Base interactions energy: -473.452 where: short stacking energy: -225.191 Base-Backbone interact. energy: -1.024 local terms energy: -226.283816 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -68.634 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: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -718.680489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.680489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.680489 (E_RNA) where: Base-Base interactions energy: -499.875 where: short stacking energy: -211.703 Base-Backbone interact. energy: 1.782 local terms energy: -220.588028 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -657.157632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.157632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.157632 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -199.458 Base-Backbone interact. energy: -0.010 local terms energy: -219.378809 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -70.397 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -661.114323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.114323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.114323 (E_RNA) where: Base-Base interactions energy: -454.282 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.057 local terms energy: -206.775332 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -614.454697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.454697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.454697 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -179.264 Base-Backbone interact. energy: -0.665 local terms energy: -188.917148 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -53.146 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -577.318723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.318723 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.212 local terms energy: -177.832785 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -506.500993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.500993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.500993 (E_RNA) where: Base-Base interactions energy: -332.986 where: short stacking energy: -131.369 Base-Backbone interact. energy: -1.399 local terms energy: -172.116157 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -360.956173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.956173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956173 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -96.902 Base-Backbone interact. energy: 2.267 local terms energy: -140.211302 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -15.501 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: 361 Temperature: 1.300000 Total energy: -344.793982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.793982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.793982 (E_RNA) where: Base-Base interactions energy: -188.784 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.662 local terms energy: -155.348144 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -18.369 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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -191.338999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.338999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.338999 (E_RNA) where: Base-Base interactions energy: -68.934 where: short stacking energy: -58.061 Base-Backbone interact. energy: 0.934 local terms energy: -123.338482 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -735.637554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.637554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.637554 (E_RNA) where: Base-Base interactions energy: -504.472 where: short stacking energy: -209.731 Base-Backbone interact. energy: -4.511 local terms energy: -226.654386 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -57.263 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -693.375711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.375711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.375711 (E_RNA) where: Base-Base interactions energy: -461.837 where: short stacking energy: -201.132 Base-Backbone interact. energy: -0.662 local terms energy: -230.876410 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -66.531 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: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -685.502414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.502414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.502414 (E_RNA) where: Base-Base interactions energy: -455.018 where: short stacking energy: -213.940 Base-Backbone interact. energy: -0.682 local terms energy: -229.802402 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -70.350 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: 362 Temperature: 1.050000 Total energy: -672.896621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.896621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.896621 (E_RNA) where: Base-Base interactions energy: -464.390 where: short stacking energy: -185.666 Base-Backbone interact. energy: 0.792 local terms energy: -209.298921 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -609.627123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.627123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627123 (E_RNA) where: Base-Base interactions energy: -422.450 where: short stacking energy: -180.415 Base-Backbone interact. energy: -0.422 local terms energy: -186.755405 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -607.182124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.182124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.182124 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -180.872 Base-Backbone interact. energy: 0.811 local terms energy: -196.730223 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -31.289 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -545.016575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.016575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.016575 (E_RNA) where: Base-Base interactions energy: -372.299 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.392 local terms energy: -172.326202 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -375.717323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.717323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.717323 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -119.865 Base-Backbone interact. energy: -0.650 local terms energy: -152.987103 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -314.416343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.416343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.416343 (E_RNA) where: Base-Base interactions energy: -190.185 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.778 local terms energy: -123.454249 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -179.240011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.240011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.240011 (E_RNA) where: Base-Base interactions energy: -69.898 where: short stacking energy: -52.836 Base-Backbone interact. energy: -1.256 local terms energy: -108.086147 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: 10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -731.915525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.915525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.915525 (E_RNA) where: Base-Base interactions energy: -511.502 where: short stacking energy: -202.623 Base-Backbone interact. energy: -0.180 local terms energy: -220.233803 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -58.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -677.503212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.503212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.503212 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -198.086 Base-Backbone interact. energy: -0.025 local terms energy: -236.257390 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -69.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -662.486917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.486917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.486917 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -213.417 Base-Backbone interact. energy: -0.749 local terms energy: -216.984503 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -658.785678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.785678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.785678 (E_RNA) where: Base-Base interactions energy: -462.879 where: short stacking energy: -188.358 Base-Backbone interact. energy: -0.013 local terms energy: -195.893887 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -55.476 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -609.785099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.785099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.785099 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -180.961 Base-Backbone interact. energy: -1.661 local terms energy: -195.386005 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -623.628854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.628854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.628854 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -178.480 Base-Backbone interact. energy: 0.230 local terms energy: -195.618197 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -56.022 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: 363 Temperature: 1.200000 Total energy: -563.997430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.997430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.997430 (E_RNA) where: Base-Base interactions energy: -401.883 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.553 local terms energy: -161.560974 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -389.489514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.489514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.489514 (E_RNA) where: Base-Base interactions energy: -229.571 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.618 local terms energy: -159.301188 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -348.604140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.604140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.604140 (E_RNA) where: Base-Base interactions energy: -199.984 where: short stacking energy: -106.614 Base-Backbone interact. energy: -0.518 local terms energy: -148.102542 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -214.828202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.828202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.828202 (E_RNA) where: Base-Base interactions energy: -70.973 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.531 local terms energy: -143.323471 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -8.462 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: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -738.916394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.916394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.916394 (E_RNA) where: Base-Base interactions energy: -523.681 where: short stacking energy: -212.563 Base-Backbone interact. energy: -0.476 local terms energy: -214.758995 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -54.896 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -685.749702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.749702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.749702 (E_RNA) where: Base-Base interactions energy: -455.050 where: short stacking energy: -205.323 Base-Backbone interact. energy: -0.211 local terms energy: -230.488660 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -658.589883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.589883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.589883 (E_RNA) where: Base-Base interactions energy: -463.115 where: short stacking energy: -189.190 Base-Backbone interact. energy: -1.367 local terms energy: -194.107312 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -48.836 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -637.273719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.273719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.273719 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -209.220 Base-Backbone interact. energy: -0.689 local terms energy: -208.858561 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -585.341773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341773 (E_RNA) where: Base-Base interactions energy: -394.779 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.602 local terms energy: -189.961669 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -561.569329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.569329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569329 (E_RNA) where: Base-Base interactions energy: -378.889 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.616 local terms energy: -182.064005 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -46.883 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -537.849577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.849577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.849577 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -150.216 Base-Backbone interact. energy: -1.047 local terms energy: -147.307191 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -356.329131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.329131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.329131 (E_RNA) where: Base-Base interactions energy: -212.066 where: short stacking energy: -127.558 Base-Backbone interact. energy: -0.471 local terms energy: -143.792008 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -349.524986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.524986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.524986 (E_RNA) where: Base-Base interactions energy: -192.470 where: short stacking energy: -98.267 Base-Backbone interact. energy: -0.690 local terms energy: -156.365626 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -17.573 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: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -197.061351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.061351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.061351 (E_RNA) where: Base-Base interactions energy: -82.288 where: short stacking energy: -81.962 Base-Backbone interact. energy: -0.236 local terms energy: -114.537033 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -735.579840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.579840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.579840 (E_RNA) where: Base-Base interactions energy: -511.401 where: short stacking energy: -208.971 Base-Backbone interact. energy: -1.819 local terms energy: -222.359729 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -666.966716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.966716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.966716 (E_RNA) where: Base-Base interactions energy: -456.898 where: short stacking energy: -220.141 Base-Backbone interact. energy: -0.286 local terms energy: -209.782706 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -68.565 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: 365 Temperature: 1.000000 Total energy: -683.206862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.206862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.206862 (E_RNA) where: Base-Base interactions energy: -476.948 where: short stacking energy: -183.378 Base-Backbone interact. energy: -0.874 local terms energy: -205.385530 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -648.465131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.465131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.465131 (E_RNA) where: Base-Base interactions energy: -444.451 where: short stacking energy: -198.087 Base-Backbone interact. energy: -0.044 local terms energy: -203.970328 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -597.618739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.618739 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -181.491 Base-Backbone interact. energy: -0.910 local terms energy: -184.493518 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -45.588 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -593.624477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.624477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624477 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.279 local terms energy: -181.845335 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -501.205459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.205459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.205459 (E_RNA) where: Base-Base interactions energy: -338.192 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.050 local terms energy: -162.964194 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -377.235236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.235236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.235236 (E_RNA) where: Base-Base interactions energy: -241.887 where: short stacking energy: -124.531 Base-Backbone interact. energy: -0.434 local terms energy: -134.914092 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -22.578 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: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -344.855251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.855251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.855251 (E_RNA) where: Base-Base interactions energy: -209.811 where: short stacking energy: -119.337 Base-Backbone interact. energy: 0.470 local terms energy: -135.514588 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -191.382076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.382076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.382076 (E_RNA) where: Base-Base interactions energy: -66.806 where: short stacking energy: -64.237 Base-Backbone interact. energy: -0.449 local terms energy: -124.126914 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -726.600166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.600166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.600166 (E_RNA) where: Base-Base interactions energy: -484.160 where: short stacking energy: -205.521 Base-Backbone interact. energy: -2.562 local terms energy: -239.878176 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -60.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -670.207401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.207401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.207401 (E_RNA) where: Base-Base interactions energy: -452.150 where: short stacking energy: -215.789 Base-Backbone interact. energy: -1.662 local terms energy: -216.395594 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -66.648 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: 366 Temperature: 1.000000 Total energy: -675.632332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.632332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.632332 (E_RNA) where: Base-Base interactions energy: -468.805 where: short stacking energy: -190.602 Base-Backbone interact. energy: -0.857 local terms energy: -205.969821 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -652.638739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.638739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.638739 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -190.088 Base-Backbone interact. energy: -0.232 local terms energy: -225.584947 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -69.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -592.018926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018926 (E_RNA) where: Base-Base interactions energy: -405.788 where: short stacking energy: -182.505 Base-Backbone interact. energy: -0.036 local terms energy: -186.194638 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -54.447 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -577.504436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504436 (E_RNA) where: Base-Base interactions energy: -386.428 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.305 local terms energy: -190.771430 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -42.556 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -502.328698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.328698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.328698 (E_RNA) where: Base-Base interactions energy: -337.094 where: short stacking energy: -135.951 Base-Backbone interact. energy: 0.484 local terms energy: -165.718800 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -369.913706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.913706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.913706 (E_RNA) where: Base-Base interactions energy: -227.052 where: short stacking energy: -114.543 Base-Backbone interact. energy: 0.132 local terms energy: -142.994022 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -350.315208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.315208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.315208 (E_RNA) where: Base-Base interactions energy: -192.373 where: short stacking energy: -112.443 Base-Backbone interact. energy: -0.245 local terms energy: -157.697529 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -19.436 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: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -198.697439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.697439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.697439 (E_RNA) where: Base-Base interactions energy: -73.922 where: short stacking energy: -54.129 Base-Backbone interact. energy: 0.332 local terms energy: -125.107390 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -737.789690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.789690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.789690 (E_RNA) where: Base-Base interactions energy: -509.992 where: short stacking energy: -200.363 Base-Backbone interact. energy: -3.813 local terms energy: -223.984196 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -686.652146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.652146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.652146 (E_RNA) where: Base-Base interactions energy: -482.734 where: short stacking energy: -197.546 Base-Backbone interact. energy: -1.282 local terms energy: -202.635953 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -647.179464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.179464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.179464 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -207.971 Base-Backbone interact. energy: -1.407 local terms energy: -215.356348 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -655.566477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.566477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.566477 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -202.006 Base-Backbone interact. energy: -0.012 local terms energy: -213.173620 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -67.449 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: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -570.467974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467974 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.359 local terms energy: -181.977078 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -548.068850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.068850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.068850 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -149.310 Base-Backbone interact. energy: -1.101 local terms energy: -180.260258 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -558.532268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.532268 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.300 local terms energy: -183.517281 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -44.573 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: 367 Temperature: 1.250000 Total energy: -430.635158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.635158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.635158 (E_RNA) where: Base-Base interactions energy: -275.954 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.225 local terms energy: -154.455975 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -360.433417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.433417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433417 (E_RNA) where: Base-Base interactions energy: -223.861 where: short stacking energy: -123.319 Base-Backbone interact. energy: -0.081 local terms energy: -136.490952 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -192.424785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.424785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.424785 (E_RNA) where: Base-Base interactions energy: -65.322 where: short stacking energy: -60.769 Base-Backbone interact. energy: -1.413 local terms energy: -125.689820 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -740.670552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.670552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.670552 (E_RNA) where: Base-Base interactions energy: -518.163 where: short stacking energy: -208.667 Base-Backbone interact. energy: -1.854 local terms energy: -220.653404 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -680.363763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.363763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.363763 (E_RNA) where: Base-Base interactions energy: -464.573 where: short stacking energy: -198.337 Base-Backbone interact. energy: -0.956 local terms energy: -214.834052 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -32.110 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -660.534882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.534882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.534882 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -210.982 Base-Backbone interact. energy: -0.427 local terms energy: -236.592310 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -29.800 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: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -665.846719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.846719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.846719 (E_RNA) where: Base-Base interactions energy: -463.406 where: short stacking energy: -214.525 Base-Backbone interact. energy: -0.232 local terms energy: -202.208562 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -65.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -585.200431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.200431 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -176.117 Base-Backbone interact. energy: 3.411 local terms energy: -184.646954 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -29.528 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -558.354491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354491 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -155.242 Base-Backbone interact. energy: -1.053 local terms energy: -179.054681 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -502.166689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.166689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.166689 (E_RNA) where: Base-Base interactions energy: -324.296 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.359 local terms energy: -177.512437 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -439.040587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.040587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.040587 (E_RNA) where: Base-Base interactions energy: -271.199 where: short stacking energy: -142.621 Base-Backbone interact. energy: 0.034 local terms energy: -167.875668 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -351.601485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.601485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.601485 (E_RNA) where: Base-Base interactions energy: -233.743 where: short stacking energy: -106.780 Base-Backbone interact. energy: 1.352 local terms energy: -119.209747 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -204.886020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.886020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.886020 (E_RNA) where: Base-Base interactions energy: -83.846 where: short stacking energy: -56.231 Base-Backbone interact. energy: 2.126 local terms energy: -123.166197 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: 1.554 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -740.041045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.041045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.041045 (E_RNA) where: Base-Base interactions energy: -516.338 where: short stacking energy: -199.587 Base-Backbone interact. energy: -3.649 local terms energy: -220.054328 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -691.129666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.129666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.129666 (E_RNA) where: Base-Base interactions energy: -463.490 where: short stacking energy: -197.120 Base-Backbone interact. energy: -2.249 local terms energy: -225.391260 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -652.375263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.375263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.375263 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -198.046 Base-Backbone interact. energy: -0.975 local terms energy: -211.884996 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -656.166718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.166718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.166718 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -208.093 Base-Backbone interact. energy: -0.359 local terms energy: -211.725674 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -611.108328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.108328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.108328 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -176.663 Base-Backbone interact. energy: -0.734 local terms energy: -190.178323 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -46.433 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -553.664200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.664200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.664200 (E_RNA) where: Base-Base interactions energy: -379.740 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.096 local terms energy: -173.827854 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -39.661 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: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -506.788852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.788852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.788852 (E_RNA) where: Base-Base interactions energy: -331.948 where: short stacking energy: -159.170 Base-Backbone interact. energy: 0.766 local terms energy: -175.607042 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -433.885509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.885509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.885509 (E_RNA) where: Base-Base interactions energy: -287.652 where: short stacking energy: -123.860 Base-Backbone interact. energy: -1.153 local terms energy: -145.080903 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -334.807727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.807727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.807727 (E_RNA) where: Base-Base interactions energy: -186.354 where: short stacking energy: -93.040 Base-Backbone interact. energy: -0.204 local terms energy: -148.249235 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -211.352000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.352000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.352000 (E_RNA) where: Base-Base interactions energy: -90.147 where: short stacking energy: -77.572 Base-Backbone interact. energy: -0.422 local terms energy: -120.782916 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -739.325134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.325134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.325134 (E_RNA) where: Base-Base interactions energy: -514.145 where: short stacking energy: -220.940 Base-Backbone interact. energy: -0.716 local terms energy: -224.464016 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -687.673768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.673768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.673768 (E_RNA) where: Base-Base interactions energy: -469.552 where: short stacking energy: -197.089 Base-Backbone interact. energy: -1.572 local terms energy: -216.550098 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -53.280 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -674.678057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.678057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.678057 (E_RNA) where: Base-Base interactions energy: -456.017 where: short stacking energy: -203.699 Base-Backbone interact. energy: -0.588 local terms energy: -218.073166 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -61.530 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -630.885685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.885685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.885685 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -204.007 Base-Backbone interact. energy: -0.402 local terms energy: -199.621881 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -20.251 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -581.781015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.781015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.781015 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.069 local terms energy: -184.401667 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -587.873439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.873439 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.654 local terms energy: -177.196540 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -45.255 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -441.714540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.714540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.714540 (E_RNA) where: Base-Base interactions energy: -273.709 where: short stacking energy: -126.316 Base-Backbone interact. energy: 0.200 local terms energy: -168.205718 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -491.070396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.070396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.070396 (E_RNA) where: Base-Base interactions energy: -311.698 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.256 local terms energy: -179.116928 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -41.899 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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -378.359836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.359836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.359836 (E_RNA) where: Base-Base interactions energy: -234.493 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.000 local terms energy: -143.866752 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -177.715962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.715962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.715962 (E_RNA) where: Base-Base interactions energy: -64.928 where: short stacking energy: -57.375 Base-Backbone interact. energy: -2.151 local terms energy: -110.636915 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -737.389674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.389674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.389674 (E_RNA) where: Base-Base interactions energy: -511.052 where: short stacking energy: -202.251 Base-Backbone interact. energy: -3.538 local terms energy: -222.800022 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -54.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -691.892500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.892500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.892500 (E_RNA) where: Base-Base interactions energy: -468.160 where: short stacking energy: -206.943 Base-Backbone interact. energy: -0.531 local terms energy: -223.202097 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -65.090 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: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -675.123723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.123723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.123723 (E_RNA) where: Base-Base interactions energy: -482.774 where: short stacking energy: -206.824 Base-Backbone interact. energy: -2.158 local terms energy: -190.191347 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -24.985 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: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -630.123260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.123260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.123260 (E_RNA) where: Base-Base interactions energy: -410.040 where: short stacking energy: -192.806 Base-Backbone interact. energy: -0.635 local terms energy: -219.447733 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -587.992147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.992147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992147 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -176.965 Base-Backbone interact. energy: -1.063 local terms energy: -189.421394 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -48.367 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -590.921956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921956 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -175.626 Base-Backbone interact. energy: -0.681 local terms energy: -167.787324 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -40.621 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: 371 Temperature: 1.200000 Total energy: -447.350935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.350935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.350935 (E_RNA) where: Base-Base interactions energy: -291.111 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.336 local terms energy: -155.903859 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -504.187900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.187900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.187900 (E_RNA) where: Base-Base interactions energy: -332.641 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.100 local terms energy: -171.446202 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -419.010741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.010741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.010741 (E_RNA) where: Base-Base interactions energy: -242.356 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.143 local terms energy: -176.511263 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -24.599 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -215.019747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.019747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.019747 (E_RNA) where: Base-Base interactions energy: -78.129 where: short stacking energy: -69.707 Base-Backbone interact. energy: 1.116 local terms energy: -138.006855 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -754.013501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.013501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.013501 (E_RNA) where: Base-Base interactions energy: -526.489 where: short stacking energy: -211.963 Base-Backbone interact. energy: -3.689 local terms energy: -223.835526 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -688.891017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.891017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.891017 (E_RNA) where: Base-Base interactions energy: -463.705 where: short stacking energy: -207.901 Base-Backbone interact. energy: -1.088 local terms energy: -224.098105 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -667.645065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.645065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.645065 (E_RNA) where: Base-Base interactions energy: -454.724 where: short stacking energy: -185.136 Base-Backbone interact. energy: -1.388 local terms energy: -211.533967 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -663.130666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.130666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.130666 (E_RNA) where: Base-Base interactions energy: -452.847 where: short stacking energy: -211.320 Base-Backbone interact. energy: 0.257 local terms energy: -210.540515 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -62.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -612.927929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.927929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.927929 (E_RNA) where: Base-Base interactions energy: -428.753 where: short stacking energy: -182.149 Base-Backbone interact. energy: 0.991 local terms energy: -185.165293 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -601.150971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150971 (E_RNA) where: Base-Base interactions energy: -406.361 where: short stacking energy: -187.769 Base-Backbone interact. energy: -0.083 local terms energy: -194.707560 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -531.063981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.063981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.063981 (E_RNA) where: Base-Base interactions energy: -357.103 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.523 local terms energy: -173.437893 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -449.862815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.862815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.862815 (E_RNA) where: Base-Base interactions energy: -292.988 where: short stacking energy: -139.067 Base-Backbone interact. energy: 4.862 local terms energy: -161.736392 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -407.999515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.999515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.999515 (E_RNA) where: Base-Base interactions energy: -255.214 where: short stacking energy: -124.468 Base-Backbone interact. energy: -0.495 local terms energy: -152.290708 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -190.276311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.276311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.276311 (E_RNA) where: Base-Base interactions energy: -65.927 where: short stacking energy: -49.138 Base-Backbone interact. energy: -0.672 local terms energy: -123.677429 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: 10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -743.526285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.526285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.526285 (E_RNA) where: Base-Base interactions energy: -518.350 where: short stacking energy: -217.740 Base-Backbone interact. energy: -0.848 local terms energy: -224.327742 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -55.414 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -675.914792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.914792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.914792 (E_RNA) where: Base-Base interactions energy: -459.116 where: short stacking energy: -209.887 Base-Backbone interact. energy: -0.473 local terms energy: -216.324960 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -66.028 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -659.673479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.673479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.673479 (E_RNA) where: Base-Base interactions energy: -465.706 where: short stacking energy: -193.881 Base-Backbone interact. energy: 0.276 local terms energy: -194.242686 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -641.984575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.984575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.984575 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -187.679 Base-Backbone interact. energy: -1.153 local terms energy: -196.610349 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -54.859 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -613.684786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.684786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.684786 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -179.635 Base-Backbone interact. energy: -1.936 local terms energy: -206.203929 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -570.835275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.835275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835275 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -165.605 Base-Backbone interact. energy: 0.208 local terms energy: -182.407785 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -548.102970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.102970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.102970 (E_RNA) where: Base-Base interactions energy: -366.952 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.313 local terms energy: -180.838634 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.750 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -390.041310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.041310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.041310 (E_RNA) where: Base-Base interactions energy: -237.114 where: short stacking energy: -121.892 Base-Backbone interact. energy: 0.622 local terms energy: -153.549021 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -390.997973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.997973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997973 (E_RNA) where: Base-Base interactions energy: -233.755 where: short stacking energy: -124.682 Base-Backbone interact. energy: 0.467 local terms energy: -157.710788 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -174.581261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.581261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.581261 (E_RNA) where: Base-Base interactions energy: -55.901 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.993 local terms energy: -117.687048 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: 6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -738.738519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.738519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.738519 (E_RNA) where: Base-Base interactions energy: -524.718 where: short stacking energy: -210.393 Base-Backbone interact. energy: -0.465 local terms energy: -213.555464 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -27.604 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: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -688.135276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.135276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.135276 (E_RNA) where: Base-Base interactions energy: -477.269 where: short stacking energy: -217.561 Base-Backbone interact. energy: -1.094 local terms energy: -209.772796 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -66.960 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: 374 Temperature: 1.000000 Total energy: -660.130928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.130928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.130928 (E_RNA) where: Base-Base interactions energy: -452.840 where: short stacking energy: -200.332 Base-Backbone interact. energy: -0.857 local terms energy: -206.433786 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -56.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -635.583980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.583980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.583980 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -193.752 Base-Backbone interact. energy: 0.199 local terms energy: -205.798590 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -611.714911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.714911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.714911 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -189.409 Base-Backbone interact. energy: -0.566 local terms energy: -202.102404 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -55.461 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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -586.256648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.256648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.256648 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -165.032 Base-Backbone interact. energy: -2.362 local terms energy: -184.804385 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -549.318179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.318179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318179 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -162.083 Base-Backbone interact. energy: 0.195 local terms energy: -156.629659 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -462.301745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.301745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.301745 (E_RNA) where: Base-Base interactions energy: -298.993 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.502 local terms energy: -162.807085 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -381.473546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.473546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.473546 (E_RNA) where: Base-Base interactions energy: -239.126 where: short stacking energy: -126.547 Base-Backbone interact. energy: 0.104 local terms energy: -142.452169 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -178.876139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.876139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.876139 (E_RNA) where: Base-Base interactions energy: -57.086 where: short stacking energy: -50.937 Base-Backbone interact. energy: 1.439 local terms energy: -123.228945 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -739.913688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.913688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.913688 (E_RNA) where: Base-Base interactions energy: -514.871 where: short stacking energy: -210.824 Base-Backbone interact. energy: -1.313 local terms energy: -223.729845 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -31.069 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: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -681.130030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.130030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.130030 (E_RNA) where: Base-Base interactions energy: -464.303 where: short stacking energy: -200.646 Base-Backbone interact. energy: -1.454 local terms energy: -215.373394 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -681.087997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.087997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.087997 (E_RNA) where: Base-Base interactions energy: -456.807 where: short stacking energy: -211.941 Base-Backbone interact. energy: -0.491 local terms energy: -223.790193 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -63.430 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: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -648.759174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.759174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.759174 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -199.432 Base-Backbone interact. energy: -0.395 local terms energy: -205.992244 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -57.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -597.368809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.368809 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -182.445 Base-Backbone interact. energy: -0.246 local terms energy: -191.733294 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -556.534845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.534845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.534845 (E_RNA) where: Base-Base interactions energy: -373.337 where: short stacking energy: -157.952 Base-Backbone interact. energy: 2.562 local terms energy: -185.759023 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -534.605251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.605251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.605251 (E_RNA) where: Base-Base interactions energy: -365.501 where: short stacking energy: -168.250 Base-Backbone interact. energy: -2.452 local terms energy: -166.652092 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -472.758727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.758727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.758727 (E_RNA) where: Base-Base interactions energy: -303.393 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.692 local terms energy: -168.673850 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -359.082272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.082272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.082272 (E_RNA) where: Base-Base interactions energy: -217.995 where: short stacking energy: -101.045 Base-Backbone interact. energy: 0.954 local terms energy: -142.041381 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -19.391 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -195.079752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.079752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.079752 (E_RNA) where: Base-Base interactions energy: -74.015 where: short stacking energy: -70.760 Base-Backbone interact. energy: -0.869 local terms energy: -120.195313 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -733.698971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.698971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.698971 (E_RNA) where: Base-Base interactions energy: -523.751 where: short stacking energy: -205.201 Base-Backbone interact. energy: -1.307 local terms energy: -208.640989 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -55.563 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -674.965955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.965955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.965955 (E_RNA) where: Base-Base interactions energy: -456.550 where: short stacking energy: -200.421 Base-Backbone interact. energy: -0.602 local terms energy: -217.813694 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -59.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -665.565015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.565015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.565015 (E_RNA) where: Base-Base interactions energy: -445.645 where: short stacking energy: -211.365 Base-Backbone interact. energy: -0.942 local terms energy: -218.977716 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -68.834 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -641.552250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.552250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.552250 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -193.876 Base-Backbone interact. energy: 0.058 local terms energy: -202.629847 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.905 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -559.334875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334875 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -176.517 Base-Backbone interact. energy: 0.429 local terms energy: -172.095117 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -576.685914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685914 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -190.817 Base-Backbone interact. energy: -0.424 local terms energy: -193.987108 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -515.073551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.073551 (E_RNA) where: Base-Base interactions energy: -331.044 where: short stacking energy: -146.159 Base-Backbone interact. energy: -1.190 local terms energy: -182.839510 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -34.447 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: 376 Temperature: 1.250000 Total energy: -434.371414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.371414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.371414 (E_RNA) where: Base-Base interactions energy: -278.532 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.597 local terms energy: -155.242631 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -330.811882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.811882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.811882 (E_RNA) where: Base-Base interactions energy: -190.827 where: short stacking energy: -84.702 Base-Backbone interact. energy: 0.644 local terms energy: -140.629561 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -204.324086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.324086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.324086 (E_RNA) where: Base-Base interactions energy: -67.017 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.215 local terms energy: -137.092239 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -735.068719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.068719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.068719 (E_RNA) where: Base-Base interactions energy: -510.467 where: short stacking energy: -211.615 Base-Backbone interact. energy: -0.315 local terms energy: -224.286654 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -57.204 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -671.388157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.388157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.388157 (E_RNA) where: Base-Base interactions energy: -451.404 where: short stacking energy: -177.356 Base-Backbone interact. energy: -2.970 local terms energy: -217.013690 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -664.698855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.698855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.698855 (E_RNA) where: Base-Base interactions energy: -454.582 where: short stacking energy: -200.587 Base-Backbone interact. energy: -0.176 local terms energy: -209.940522 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -23.309 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -642.782201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.782201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.782201 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -184.525 Base-Backbone interact. energy: -0.235 local terms energy: -200.232406 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -617.371731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.371731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.371731 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.231 local terms energy: -210.014590 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -556.212780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.212780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.212780 (E_RNA) where: Base-Base interactions energy: -369.600 where: short stacking energy: -189.218 Base-Backbone interact. energy: 2.350 local terms energy: -188.963713 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -492.619441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.619441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.619441 (E_RNA) where: Base-Base interactions energy: -345.448 where: short stacking energy: -150.570 Base-Backbone interact. energy: 0.030 local terms energy: -147.201915 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -32.214 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: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -372.956909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.956909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956909 (E_RNA) where: Base-Base interactions energy: -218.610 where: short stacking energy: -123.272 Base-Backbone interact. energy: -0.678 local terms energy: -153.669226 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -26.306 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -326.433542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.433542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.433542 (E_RNA) where: Base-Base interactions energy: -205.234 where: short stacking energy: -94.565 Base-Backbone interact. energy: 0.217 local terms energy: -121.416695 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -285.807908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.807908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.807908 (E_RNA) where: Base-Base interactions energy: -174.891 where: short stacking energy: -87.031 Base-Backbone interact. energy: -0.601 local terms energy: -110.315372 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -739.276762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.276762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.276762 (E_RNA) where: Base-Base interactions energy: -535.578 where: short stacking energy: -219.690 Base-Backbone interact. energy: -0.669 local terms energy: -203.029810 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -686.374126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.374126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.374126 (E_RNA) where: Base-Base interactions energy: -476.213 where: short stacking energy: -200.023 Base-Backbone interact. energy: -1.645 local terms energy: -208.516501 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -29.597 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: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -653.393080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.393080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.393080 (E_RNA) where: Base-Base interactions energy: -435.981 where: short stacking energy: -207.998 Base-Backbone interact. energy: -0.952 local terms energy: -216.460345 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -642.023040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.023040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.023040 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -190.882 Base-Backbone interact. energy: -0.469 local terms energy: -211.976219 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -612.693293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.693293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.693293 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.819 local terms energy: -194.862352 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -590.125410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.125410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.125410 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -188.945 Base-Backbone interact. energy: -0.464 local terms energy: -191.222874 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -476.595642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.595642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.595642 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.352 local terms energy: -155.139267 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -359.603418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.603418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.603418 (E_RNA) where: Base-Base interactions energy: -220.437 where: short stacking energy: -102.240 Base-Backbone interact. energy: -0.397 local terms energy: -138.769221 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -331.340117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.340117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.340117 (E_RNA) where: Base-Base interactions energy: -177.040 where: short stacking energy: -95.764 Base-Backbone interact. energy: -0.622 local terms energy: -153.677844 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -309.420126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.420126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.420126 (E_RNA) where: Base-Base interactions energy: -168.364 where: short stacking energy: -82.707 Base-Backbone interact. energy: 2.033 local terms energy: -143.089066 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -731.169140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.169140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.169140 (E_RNA) where: Base-Base interactions energy: -513.648 where: short stacking energy: -205.980 Base-Backbone interact. energy: 1.954 local terms energy: -219.474745 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -681.746604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.746604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.746604 (E_RNA) where: Base-Base interactions energy: -472.981 where: short stacking energy: -199.985 Base-Backbone interact. energy: 0.565 local terms energy: -209.330810 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -649.344453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.344453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.344453 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -197.160 Base-Backbone interact. energy: -0.727 local terms energy: -211.487873 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -650.991567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.991567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.991567 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -203.953 Base-Backbone interact. energy: -0.376 local terms energy: -212.162653 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -30.673 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: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -659.202165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.202165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.202165 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -211.055 Base-Backbone interact. energy: -0.564 local terms energy: -217.249111 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -597.720730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.720730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.720730 (E_RNA) where: Base-Base interactions energy: -405.965 where: short stacking energy: -197.293 Base-Backbone interact. energy: -0.387 local terms energy: -191.368899 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -23.515 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -477.747677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.747677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.747677 (E_RNA) where: Base-Base interactions energy: -305.787 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.136 local terms energy: -171.824438 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -418.508255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.508255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.508255 (E_RNA) where: Base-Base interactions energy: -279.266 where: short stacking energy: -136.692 Base-Backbone interact. energy: -1.138 local terms energy: -138.104152 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -359.136803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.136803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.136803 (E_RNA) where: Base-Base interactions energy: -216.974 where: short stacking energy: -109.341 Base-Backbone interact. energy: 2.617 local terms energy: -144.779396 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -311.942283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.942283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.942283 (E_RNA) where: Base-Base interactions energy: -183.250 where: short stacking energy: -93.006 Base-Backbone interact. energy: -0.238 local terms energy: -128.454897 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -18.497 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: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -726.983458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.983458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.983458 (E_RNA) where: Base-Base interactions energy: -500.665 where: short stacking energy: -210.829 Base-Backbone interact. energy: -0.624 local terms energy: -225.694809 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -60.518 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -690.382299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.382299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.382299 (E_RNA) where: Base-Base interactions energy: -484.216 where: short stacking energy: -200.421 Base-Backbone interact. energy: -0.606 local terms energy: -205.559718 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -51.550 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: 380 Temperature: 1.000000 Total energy: -662.869314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.869314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.869314 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -196.823 Base-Backbone interact. energy: -0.564 local terms energy: -219.570775 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -635.100412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.100412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.100412 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -198.013 Base-Backbone interact. energy: -0.177 local terms energy: -203.008376 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -579.526314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526314 (E_RNA) where: Base-Base interactions energy: -381.527 where: short stacking energy: -162.510 Base-Backbone interact. energy: 4.233 local terms energy: -202.231440 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -59.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -638.270765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.270765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.270765 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -193.191 Base-Backbone interact. energy: -0.036 local terms energy: -205.094117 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -66.039 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -516.381494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.381494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.381494 (E_RNA) where: Base-Base interactions energy: -349.057 where: short stacking energy: -164.441 Base-Backbone interact. energy: -1.034 local terms energy: -166.290386 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -40.405 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -390.371820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.371820 (E_RNA) where: Base-Base interactions energy: -240.031 where: short stacking energy: -117.727 Base-Backbone interact. energy: -0.726 local terms energy: -149.615498 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -344.603948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.603948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.603948 (E_RNA) where: Base-Base interactions energy: -201.121 where: short stacking energy: -96.699 Base-Backbone interact. energy: -0.144 local terms energy: -143.339344 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -335.589240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.589240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.589240 (E_RNA) where: Base-Base interactions energy: -196.498 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.359 local terms energy: -138.732619 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -738.248317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.248317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.248317 (E_RNA) where: Base-Base interactions energy: -506.767 where: short stacking energy: -215.848 Base-Backbone interact. energy: -2.536 local terms energy: -228.946136 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -59.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -676.540459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.540459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.540459 (E_RNA) where: Base-Base interactions energy: -475.585 where: short stacking energy: -200.162 Base-Backbone interact. energy: -0.571 local terms energy: -200.384866 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -682.316849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.316849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.316849 (E_RNA) where: Base-Base interactions energy: -463.129 where: short stacking energy: -202.879 Base-Backbone interact. energy: 0.643 local terms energy: -219.830834 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -61.928 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -651.006884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.006884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.006884 (E_RNA) where: Base-Base interactions energy: -452.162 where: short stacking energy: -204.210 Base-Backbone interact. energy: -0.918 local terms energy: -197.927253 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -553.676403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.676403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.676403 (E_RNA) where: Base-Base interactions energy: -360.875 where: short stacking energy: -169.407 Base-Backbone interact. energy: -2.533 local terms energy: -190.268109 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -637.269508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.269508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.269508 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -199.103 Base-Backbone interact. energy: -0.330 local terms energy: -205.445492 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -61.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -500.959314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.959314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959314 (E_RNA) where: Base-Base interactions energy: -326.897 where: short stacking energy: -144.615 Base-Backbone interact. energy: 0.958 local terms energy: -175.021156 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -391.258974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.258974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.258974 (E_RNA) where: Base-Base interactions energy: -255.464 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.482 local terms energy: -135.313240 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -347.745875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.745875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.745875 (E_RNA) where: Base-Base interactions energy: -203.450 where: short stacking energy: -98.997 Base-Backbone interact. energy: -1.509 local terms energy: -142.786239 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -12.887 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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -335.532971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.532971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.532971 (E_RNA) where: Base-Base interactions energy: -188.187 where: short stacking energy: -99.287 Base-Backbone interact. energy: 0.115 local terms energy: -147.461265 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -19.776 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: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -731.089243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.089243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.089243 (E_RNA) where: Base-Base interactions energy: -513.049 where: short stacking energy: -209.335 Base-Backbone interact. energy: -0.519 local terms energy: -217.520625 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -691.777449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.777449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.777449 (E_RNA) where: Base-Base interactions energy: -482.655 where: short stacking energy: -204.417 Base-Backbone interact. energy: -0.400 local terms energy: -208.722336 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -683.181271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.181271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.181271 (E_RNA) where: Base-Base interactions energy: -458.224 where: short stacking energy: -196.945 Base-Backbone interact. energy: 0.029 local terms energy: -224.986282 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -634.393430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.393430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.393430 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -196.150 Base-Backbone interact. energy: -1.510 local terms energy: -199.451015 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -638.327282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.327282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.327282 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -190.006 Base-Backbone interact. energy: 0.009 local terms energy: -213.342985 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -66.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -577.875878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.875878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.875878 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -175.385 Base-Backbone interact. energy: -0.364 local terms energy: -193.659324 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -525.973428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.973428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.973428 (E_RNA) where: Base-Base interactions energy: -346.370 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.403 local terms energy: -179.200607 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -385.359629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.359629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.359629 (E_RNA) where: Base-Base interactions energy: -246.408 where: short stacking energy: -109.771 Base-Backbone interact. energy: 1.040 local terms energy: -139.991897 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -14.910 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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -355.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.294592 (E_RNA) where: Base-Base interactions energy: -210.988 where: short stacking energy: -99.994 Base-Backbone interact. energy: -0.178 local terms energy: -144.128262 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -319.784001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.784001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.784001 (E_RNA) where: Base-Base interactions energy: -184.809 where: short stacking energy: -85.683 Base-Backbone interact. energy: -1.127 local terms energy: -133.847722 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -733.721992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.721992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.721992 (E_RNA) where: Base-Base interactions energy: -504.310 where: short stacking energy: -208.877 Base-Backbone interact. energy: -0.954 local terms energy: -228.458675 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -58.498 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -679.100940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.100940 (E_RNA) where: Base-Base interactions energy: -456.660 where: short stacking energy: -203.826 Base-Backbone interact. energy: 0.367 local terms energy: -222.808500 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -689.280234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.280234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.280234 (E_RNA) where: Base-Base interactions energy: -485.095 where: short stacking energy: -204.687 Base-Backbone interact. energy: -0.944 local terms energy: -203.240516 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -656.341127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.341127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.341127 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -197.439 Base-Backbone interact. energy: -0.447 local terms energy: -209.854426 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -26.202 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: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -637.519563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.519563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.519563 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -193.638 Base-Backbone interact. energy: 1.587 local terms energy: -203.310651 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -62.043 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -614.563457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.563457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.563457 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -193.879 Base-Backbone interact. energy: 0.546 local terms energy: -201.964162 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -62.572 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -524.425795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.425795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.425795 (E_RNA) where: Base-Base interactions energy: -355.195 where: short stacking energy: -147.388 Base-Backbone interact. energy: 0.049 local terms energy: -169.280057 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -396.955863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.955863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.955863 (E_RNA) where: Base-Base interactions energy: -232.684 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.324 local terms energy: -163.948486 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -338.949468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.949468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.949468 (E_RNA) where: Base-Base interactions energy: -195.048 where: short stacking energy: -95.150 Base-Backbone interact. energy: -1.124 local terms energy: -142.777230 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -9.287 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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -322.170484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.170484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.170484 (E_RNA) where: Base-Base interactions energy: -193.448 where: short stacking energy: -102.159 Base-Backbone interact. energy: 3.370 local terms energy: -132.092580 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -731.829135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.829135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.829135 (E_RNA) where: Base-Base interactions energy: -520.774 where: short stacking energy: -209.578 Base-Backbone interact. energy: -1.274 local terms energy: -209.781247 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -54.683 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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -703.945058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.945058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.945058 (E_RNA) where: Base-Base interactions energy: -484.963 where: short stacking energy: -212.684 Base-Backbone interact. energy: -0.503 local terms energy: -218.478576 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -31.602 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: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -668.818247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.818247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.818247 (E_RNA) where: Base-Base interactions energy: -469.489 where: short stacking energy: -184.974 Base-Backbone interact. energy: -0.466 local terms energy: -198.863198 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -58.308 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -669.400801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.400801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.400801 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -212.067 Base-Backbone interact. energy: -0.030 local terms energy: -226.272384 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -67.883 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -620.570388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.570388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.570388 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -185.103 Base-Backbone interact. energy: -0.080 local terms energy: -219.364828 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -58.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -603.957827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.957827 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -183.035 Base-Backbone interact. energy: -0.288 local terms energy: -188.049519 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -494.934852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.934852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.934852 (E_RNA) where: Base-Base interactions energy: -340.079 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.539 local terms energy: -154.316546 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -398.229698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.229698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.229698 (E_RNA) where: Base-Base interactions energy: -262.040 where: short stacking energy: -107.406 Base-Backbone interact. energy: 0.674 local terms energy: -136.863489 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -352.205015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.205015 (E_RNA) where: Base-Base interactions energy: -215.826 where: short stacking energy: -94.732 Base-Backbone interact. energy: 0.113 local terms energy: -136.491675 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -318.993164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.993164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.993164 (E_RNA) where: Base-Base interactions energy: -193.968 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.371 local terms energy: -124.653958 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -733.425151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.425151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.425151 (E_RNA) where: Base-Base interactions energy: -510.130 where: short stacking energy: -200.516 Base-Backbone interact. energy: -1.624 local terms energy: -221.671232 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -691.619883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.619883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.619883 (E_RNA) where: Base-Base interactions energy: -462.848 where: short stacking energy: -198.068 Base-Backbone interact. energy: -0.608 local terms energy: -228.163867 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -662.532038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.532038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.532038 (E_RNA) where: Base-Base interactions energy: -473.940 where: short stacking energy: -192.033 Base-Backbone interact. energy: -0.210 local terms energy: -188.381306 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -51.376 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -647.089847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.089847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.089847 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -205.505 Base-Backbone interact. energy: -0.100 local terms energy: -215.650114 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -27.487 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -636.451674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.451674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.451674 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -176.038 Base-Backbone interact. energy: -1.355 local terms energy: -201.348669 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -510.967510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.967510 (E_RNA) where: Base-Base interactions energy: -340.293 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.330 local terms energy: -170.344934 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -574.169691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.169691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169691 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -182.702 Base-Backbone interact. energy: -0.673 local terms energy: -188.112438 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -410.164693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.164693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.164693 (E_RNA) where: Base-Base interactions energy: -248.245 where: short stacking energy: -130.017 Base-Backbone interact. energy: 0.458 local terms energy: -162.377167 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -346.894177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.894177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.894177 (E_RNA) where: Base-Base interactions energy: -203.587 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.949 local terms energy: -142.357896 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -330.410716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.410716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.410716 (E_RNA) where: Base-Base interactions energy: -208.612 where: short stacking energy: -98.456 Base-Backbone interact. energy: 0.315 local terms energy: -122.113353 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -727.710910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.710910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.710910 (E_RNA) where: Base-Base interactions energy: -523.798 where: short stacking energy: -209.244 Base-Backbone interact. energy: -0.799 local terms energy: -203.113724 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -54.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -689.932459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.932459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.932459 (E_RNA) where: Base-Base interactions energy: -479.170 where: short stacking energy: -207.381 Base-Backbone interact. energy: -0.364 local terms energy: -210.399020 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -670.483368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.483368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.483368 (E_RNA) where: Base-Base interactions energy: -454.091 where: short stacking energy: -206.877 Base-Backbone interact. energy: 0.659 local terms energy: -217.051185 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -26.846 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: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -644.355269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.355269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.355269 (E_RNA) where: Base-Base interactions energy: -454.765 where: short stacking energy: -182.249 Base-Backbone interact. energy: 0.562 local terms energy: -190.151940 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -639.168469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.168469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.168469 (E_RNA) where: Base-Base interactions energy: -459.039 where: short stacking energy: -188.038 Base-Backbone interact. energy: -0.918 local terms energy: -179.211591 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -53.893 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -518.884062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.884062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.884062 (E_RNA) where: Base-Base interactions energy: -333.866 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.886 local terms energy: -184.132265 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -49.472 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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -590.282063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282063 (E_RNA) where: Base-Base interactions energy: -405.420 where: short stacking energy: -185.270 Base-Backbone interact. energy: -0.367 local terms energy: -184.494398 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -23.643 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -430.893846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.893846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.893846 (E_RNA) where: Base-Base interactions energy: -275.226 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.430 local terms energy: -155.238410 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -326.575771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.575771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.575771 (E_RNA) where: Base-Base interactions energy: -188.173 where: short stacking energy: -96.104 Base-Backbone interact. energy: 0.260 local terms energy: -138.662801 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -328.880427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.880427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.880427 (E_RNA) where: Base-Base interactions energy: -203.266 where: short stacking energy: -104.537 Base-Backbone interact. energy: -0.602 local terms energy: -125.012085 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -17.137 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: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -726.348528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.348528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.348528 (E_RNA) where: Base-Base interactions energy: -508.686 where: short stacking energy: -205.741 Base-Backbone interact. energy: 1.541 local terms energy: -219.203762 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -60.933 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -693.004431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.004431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.004431 (E_RNA) where: Base-Base interactions energy: -481.254 where: short stacking energy: -196.667 Base-Backbone interact. energy: -0.607 local terms energy: -211.142856 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -667.402141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.402141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.402141 (E_RNA) where: Base-Base interactions energy: -445.981 where: short stacking energy: -210.298 Base-Backbone interact. energy: -0.711 local terms energy: -220.710488 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -674.614490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.614490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.614490 (E_RNA) where: Base-Base interactions energy: -470.413 where: short stacking energy: -185.773 Base-Backbone interact. energy: -0.809 local terms energy: -203.391912 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -42.562 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -621.612976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.612976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.612976 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -193.211 Base-Backbone interact. energy: -0.257 local terms energy: -190.246164 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -55.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -589.777771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.777771 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -175.395 Base-Backbone interact. energy: 0.294 local terms energy: -185.957065 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -54.059 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -509.683533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.683533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.683533 (E_RNA) where: Base-Base interactions energy: -318.882 where: short stacking energy: -147.095 Base-Backbone interact. energy: 0.298 local terms energy: -191.100148 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -36.341 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: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -418.502706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.502706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.502706 (E_RNA) where: Base-Base interactions energy: -254.787 where: short stacking energy: -134.294 Base-Backbone interact. energy: 0.386 local terms energy: -164.101923 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -343.506039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.506039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.506039 (E_RNA) where: Base-Base interactions energy: -196.483 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.283 local terms energy: -146.740057 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -19.359 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -332.868149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.868149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.868149 (E_RNA) where: Base-Base interactions energy: -186.121 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.462 local terms energy: -146.285099 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -17.687 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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -716.462762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.462762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.462762 (E_RNA) where: Base-Base interactions energy: -498.257 where: short stacking energy: -210.862 Base-Backbone interact. energy: -3.133 local terms energy: -215.073545 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -687.167919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.167919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.167919 (E_RNA) where: Base-Base interactions energy: -474.734 where: short stacking energy: -211.017 Base-Backbone interact. energy: -0.104 local terms energy: -212.329756 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -656.140482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.140482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.140482 (E_RNA) where: Base-Base interactions energy: -460.011 where: short stacking energy: -175.312 Base-Backbone interact. energy: -1.012 local terms energy: -195.117339 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -664.840014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.840014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.840014 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -206.487 Base-Backbone interact. energy: -0.482 local terms energy: -218.892545 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -630.894094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.894094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.894094 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -185.395 Base-Backbone interact. energy: -0.362 local terms energy: -198.538452 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -26.434 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -606.926967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926967 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -179.167 Base-Backbone interact. energy: 1.512 local terms energy: -188.319387 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -33.958 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -508.901048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.901048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.901048 (E_RNA) where: Base-Base interactions energy: -334.001 where: short stacking energy: -141.170 Base-Backbone interact. energy: -2.276 local terms energy: -172.624219 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -452.356841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.356841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.356841 (E_RNA) where: Base-Base interactions energy: -315.693 where: short stacking energy: -164.437 Base-Backbone interact. energy: 0.664 local terms energy: -137.328127 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -389.333996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.333996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.333996 (E_RNA) where: Base-Base interactions energy: -254.293 where: short stacking energy: -124.839 Base-Backbone interact. energy: 0.399 local terms energy: -135.440090 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -328.114461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.114461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.114461 (E_RNA) where: Base-Base interactions energy: -189.552 where: short stacking energy: -95.703 Base-Backbone interact. energy: -0.317 local terms energy: -138.245048 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -16.158 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: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -704.081635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.081635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.081635 (E_RNA) where: Base-Base interactions energy: -497.969 where: short stacking energy: -208.354 Base-Backbone interact. energy: -0.806 local terms energy: -205.306976 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -681.475266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.475266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.475266 (E_RNA) where: Base-Base interactions energy: -475.010 where: short stacking energy: -187.874 Base-Backbone interact. energy: -2.016 local terms energy: -204.449388 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -657.061021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.061021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.061021 (E_RNA) where: Base-Base interactions energy: -457.787 where: short stacking energy: -186.514 Base-Backbone interact. energy: 2.423 local terms energy: -201.697157 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -48.061 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -650.197661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.197661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.197661 (E_RNA) where: Base-Base interactions energy: -440.672 where: short stacking energy: -187.949 Base-Backbone interact. energy: -0.041 local terms energy: -209.483699 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -24.277 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: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -615.283622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.283622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.283622 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -186.238 Base-Backbone interact. energy: -0.834 local terms energy: -190.747225 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -620.278893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.278893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.278893 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -187.389 Base-Backbone interact. energy: 1.120 local terms energy: -203.944727 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -512.682172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.682172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.682172 (E_RNA) where: Base-Base interactions energy: -344.287 where: short stacking energy: -139.851 Base-Backbone interact. energy: -0.242 local terms energy: -168.152622 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -35.791 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -456.413271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.413271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.413271 (E_RNA) where: Base-Base interactions energy: -297.134 where: short stacking energy: -130.894 Base-Backbone interact. energy: 0.294 local terms energy: -159.573852 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -33.416 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: 389 Temperature: 1.300000 Total energy: -411.215301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.215301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.215301 (E_RNA) where: Base-Base interactions energy: -258.039 where: short stacking energy: -126.769 Base-Backbone interact. energy: 0.091 local terms energy: -153.267775 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -326.333579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.333579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.333579 (E_RNA) where: Base-Base interactions energy: -188.395 where: short stacking energy: -100.063 Base-Backbone interact. energy: 0.091 local terms energy: -138.029505 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -14.045 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -714.859817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.859817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.859817 (E_RNA) where: Base-Base interactions energy: -511.606 where: short stacking energy: -207.668 Base-Backbone interact. energy: -1.743 local terms energy: -201.510385 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -33.572 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: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -690.453621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.453621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.453621 (E_RNA) where: Base-Base interactions energy: -477.745 where: short stacking energy: -186.191 Base-Backbone interact. energy: -1.095 local terms energy: -211.613121 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -651.285006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.285006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.285006 (E_RNA) where: Base-Base interactions energy: -469.135 where: short stacking energy: -189.284 Base-Backbone interact. energy: -1.102 local terms energy: -181.047719 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -45.836 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -651.276397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.276397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.276397 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -194.812 Base-Backbone interact. energy: -0.435 local terms energy: -217.891241 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -65.532 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -611.662952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.662952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.662952 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -190.168 Base-Backbone interact. energy: -1.571 local terms energy: -203.900324 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -27.048 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -616.507454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.507454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.507454 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -174.274 Base-Backbone interact. energy: -0.124 local terms energy: -203.843189 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -52.621 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: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -491.806725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.806725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.806725 (E_RNA) where: Base-Base interactions energy: -322.270 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.606 local terms energy: -168.930761 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -17.888 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -473.921741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.921741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.921741 (E_RNA) where: Base-Base interactions energy: -313.642 where: short stacking energy: -138.497 Base-Backbone interact. energy: 0.784 local terms energy: -161.063181 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -33.843 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -385.111107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.111107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.111107 (E_RNA) where: Base-Base interactions energy: -238.566 where: short stacking energy: -127.330 Base-Backbone interact. energy: -1.584 local terms energy: -144.960871 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -368.286355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.286355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.286355 (E_RNA) where: Base-Base interactions energy: -217.000 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.268 local terms energy: -151.018577 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -737.034583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.034583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.034583 (E_RNA) where: Base-Base interactions energy: -511.616 where: short stacking energy: -215.218 Base-Backbone interact. energy: -1.591 local terms energy: -223.827578 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -58.184 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: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -704.926839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.926839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.926839 (E_RNA) where: Base-Base interactions energy: -491.705 where: short stacking energy: -199.298 Base-Backbone interact. energy: -1.168 local terms energy: -212.053690 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -58.185 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -660.688798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.688798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.688798 (E_RNA) where: Base-Base interactions energy: -450.016 where: short stacking energy: -195.320 Base-Backbone interact. energy: -0.404 local terms energy: -210.269103 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -642.275526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.275526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.275526 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -212.834 Base-Backbone interact. energy: -0.346 local terms energy: -204.649328 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -620.919698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.919698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.919698 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -198.925 Base-Backbone interact. energy: 0.294 local terms energy: -201.696689 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -629.499646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.499646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.499646 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -184.698 Base-Backbone interact. energy: -0.456 local terms energy: -195.459626 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -485.579595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.579595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.579595 (E_RNA) where: Base-Base interactions energy: -312.321 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.453 local terms energy: -172.805149 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -432.575661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.575661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.575661 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -127.323 Base-Backbone interact. energy: -0.799 local terms energy: -154.629724 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -384.964464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.964464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.964464 (E_RNA) where: Base-Base interactions energy: -222.886 where: short stacking energy: -109.856 Base-Backbone interact. energy: 1.980 local terms energy: -164.058412 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -345.801043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.801043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.801043 (E_RNA) where: Base-Base interactions energy: -204.945 where: short stacking energy: -98.436 Base-Backbone interact. energy: 1.553 local terms energy: -142.408436 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -18.775 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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -721.821306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.821306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.821306 (E_RNA) where: Base-Base interactions energy: -503.713 where: short stacking energy: -220.975 Base-Backbone interact. energy: -0.606 local terms energy: -217.502428 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -63.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -692.875652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.875652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.875652 (E_RNA) where: Base-Base interactions energy: -487.953 where: short stacking energy: -205.970 Base-Backbone interact. energy: -0.782 local terms energy: -204.140982 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -677.078000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.078000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.078000 (E_RNA) where: Base-Base interactions energy: -451.945 where: short stacking energy: -196.712 Base-Backbone interact. energy: 0.421 local terms energy: -225.554882 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -58.214 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: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -644.203356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.203356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.203356 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -197.902 Base-Backbone interact. energy: -1.173 local terms energy: -218.273309 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -27.024 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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -594.941486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.941486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941486 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -165.567 Base-Backbone interact. energy: 0.937 local terms energy: -181.913225 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -622.692786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.692786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.692786 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -205.370 Base-Backbone interact. energy: -0.020 local terms energy: -208.415615 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -439.752531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.752531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.752531 (E_RNA) where: Base-Base interactions energy: -281.955 where: short stacking energy: -128.868 Base-Backbone interact. energy: 1.331 local terms energy: -159.128733 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -468.030736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.030736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.030736 (E_RNA) where: Base-Base interactions energy: -305.267 where: short stacking energy: -129.904 Base-Backbone interact. energy: -0.337 local terms energy: -162.426230 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -377.146736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.146736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.146736 (E_RNA) where: Base-Base interactions energy: -227.240 where: short stacking energy: -96.491 Base-Backbone interact. energy: -2.457 local terms energy: -147.450015 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -363.513691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.513691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.513691 (E_RNA) where: Base-Base interactions energy: -221.473 where: short stacking energy: -102.851 Base-Backbone interact. energy: 1.876 local terms energy: -143.916346 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -13.956 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -744.457965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.457965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.457965 (E_RNA) where: Base-Base interactions energy: -520.083 where: short stacking energy: -222.130 Base-Backbone interact. energy: -1.783 local terms energy: -222.591633 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -60.785 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -690.813790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.813790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.813790 (E_RNA) where: Base-Base interactions energy: -481.951 where: short stacking energy: -193.868 Base-Backbone interact. energy: -0.627 local terms energy: -208.235411 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -673.551761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.551761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.551761 (E_RNA) where: Base-Base interactions energy: -462.221 where: short stacking energy: -194.487 Base-Backbone interact. energy: -0.513 local terms energy: -210.818716 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -624.359123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.359123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.359123 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -200.945 Base-Backbone interact. energy: -0.477 local terms energy: -203.395932 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -611.581334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.581334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.581334 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -185.682 Base-Backbone interact. energy: -0.426 local terms energy: -198.350604 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -27.719 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: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -608.902168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.902168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.902168 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -182.299 Base-Backbone interact. energy: -1.012 local terms energy: -205.178292 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -493.466433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.466433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.466433 (E_RNA) where: Base-Base interactions energy: -319.060 where: short stacking energy: -151.914 Base-Backbone interact. energy: 0.281 local terms energy: -174.687645 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -473.262828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.262828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.262828 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -146.823 Base-Backbone interact. energy: -1.425 local terms energy: -157.263724 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -351.987043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.987043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.987043 (E_RNA) where: Base-Base interactions energy: -218.946 where: short stacking energy: -114.344 Base-Backbone interact. energy: -0.651 local terms energy: -132.390395 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -351.343627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.343627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.343627 (E_RNA) where: Base-Base interactions energy: -217.350 where: short stacking energy: -90.360 Base-Backbone interact. energy: 2.293 local terms energy: -136.286370 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -10.878 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -740.502288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.502288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.502288 (E_RNA) where: Base-Base interactions energy: -515.610 where: short stacking energy: -226.600 Base-Backbone interact. energy: 0.127 local terms energy: -225.018973 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -29.891 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -686.137688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.137688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.137688 (E_RNA) where: Base-Base interactions energy: -467.247 where: short stacking energy: -197.552 Base-Backbone interact. energy: -1.746 local terms energy: -217.144738 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -648.889062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.889062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.889062 (E_RNA) where: Base-Base interactions energy: -435.318 where: short stacking energy: -207.158 Base-Backbone interact. energy: -0.496 local terms energy: -213.075812 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -632.450615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.450615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.450615 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.588 local terms energy: -191.907734 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -619.993410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.993410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.993410 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -182.022 Base-Backbone interact. energy: -1.071 local terms energy: -194.154427 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -48.627 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -607.418452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.418452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418452 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -186.478 Base-Backbone interact. energy: -1.173 local terms energy: -200.234695 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -494.950621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.950621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.950621 (E_RNA) where: Base-Base interactions energy: -337.595 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.120 local terms energy: -157.235812 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -41.105 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -473.897500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.897500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.897500 (E_RNA) where: Base-Base interactions energy: -311.937 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.742 local terms energy: -161.218202 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -363.949898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.949898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.949898 (E_RNA) where: Base-Base interactions energy: -207.849 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.481 local terms energy: -155.619413 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -329.427727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.427727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.427727 (E_RNA) where: Base-Base interactions energy: -211.643 where: short stacking energy: -94.636 Base-Backbone interact. energy: -0.566 local terms energy: -117.218259 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -4.077 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -727.432240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.432240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.432240 (E_RNA) where: Base-Base interactions energy: -495.603 where: short stacking energy: -219.171 Base-Backbone interact. energy: -0.895 local terms energy: -230.934296 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -675.764932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.764932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.764932 (E_RNA) where: Base-Base interactions energy: -464.875 where: short stacking energy: -196.589 Base-Backbone interact. energy: -0.646 local terms energy: -210.244440 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -656.613964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.613964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.613964 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -201.830 Base-Backbone interact. energy: -0.098 local terms energy: -220.972084 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -637.769460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.769460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.769460 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -193.389 Base-Backbone interact. energy: 0.127 local terms energy: -192.864209 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -615.122036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.122036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.122036 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -182.386 Base-Backbone interact. energy: -0.990 local terms energy: -185.677492 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -596.346662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.346662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346662 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -181.811 Base-Backbone interact. energy: -0.066 local terms energy: -203.048019 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -484.249097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.249097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.249097 (E_RNA) where: Base-Base interactions energy: -323.994 where: short stacking energy: -150.190 Base-Backbone interact. energy: 1.455 local terms energy: -161.709739 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -474.072687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.072687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.072687 (E_RNA) where: Base-Base interactions energy: -305.350 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.340 local terms energy: -168.382773 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -36.178 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -372.193872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.193872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.193872 (E_RNA) where: Base-Base interactions energy: -222.805 where: short stacking energy: -105.899 Base-Backbone interact. energy: 1.936 local terms energy: -151.324910 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -26.164 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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -340.760465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.760465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.760465 (E_RNA) where: Base-Base interactions energy: -195.229 where: short stacking energy: -102.981 Base-Backbone interact. energy: -1.102 local terms energy: -144.429648 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -717.305067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.305067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.305067 (E_RNA) where: Base-Base interactions energy: -498.947 where: short stacking energy: -209.543 Base-Backbone interact. energy: 0.905 local terms energy: -219.263359 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -677.838294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.838294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.838294 (E_RNA) where: Base-Base interactions energy: -463.975 where: short stacking energy: -206.993 Base-Backbone interact. energy: -1.189 local terms energy: -212.673772 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -26.436 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: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -653.493242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.493242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.493242 (E_RNA) where: Base-Base interactions energy: -459.319 where: short stacking energy: -202.448 Base-Backbone interact. energy: -0.178 local terms energy: -193.995977 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -644.767697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.767697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.767697 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -193.751 Base-Backbone interact. energy: 0.113 local terms energy: -214.341358 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -605.469072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.469072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.469072 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -190.942 Base-Backbone interact. energy: -0.193 local terms energy: -189.021050 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -23.652 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -618.291379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.291379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.291379 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -177.766 Base-Backbone interact. energy: -0.353 local terms energy: -187.891068 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.689 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -497.919690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.919690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.919690 (E_RNA) where: Base-Base interactions energy: -326.404 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.947 local terms energy: -170.568706 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -36.937 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -477.335774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.335774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.335774 (E_RNA) where: Base-Base interactions energy: -305.140 where: short stacking energy: -135.849 Base-Backbone interact. energy: -0.308 local terms energy: -171.888375 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -353.460894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.460894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.460894 (E_RNA) where: Base-Base interactions energy: -211.463 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.833 local terms energy: -141.164634 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -18.229 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -334.919318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.919318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.919318 (E_RNA) where: Base-Base interactions energy: -197.005 where: short stacking energy: -93.813 Base-Backbone interact. energy: 1.642 local terms energy: -139.556511 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -12.308 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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -727.071145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.071145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.071145 (E_RNA) where: Base-Base interactions energy: -505.109 where: short stacking energy: -215.522 Base-Backbone interact. energy: -1.351 local terms energy: -220.610864 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -671.608367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.608367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.608367 (E_RNA) where: Base-Base interactions energy: -455.045 where: short stacking energy: -194.396 Base-Backbone interact. energy: -0.408 local terms energy: -216.154680 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -634.841103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.841103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.841103 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -198.330 Base-Backbone interact. energy: -0.323 local terms energy: -207.231596 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -657.590865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.590865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.590865 (E_RNA) where: Base-Base interactions energy: -448.901 where: short stacking energy: -204.102 Base-Backbone interact. energy: -1.480 local terms energy: -207.210001 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -610.782315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.782315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.782315 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -197.040 Base-Backbone interact. energy: -1.609 local terms energy: -184.565157 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -598.451115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.451115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451115 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -181.561 Base-Backbone interact. energy: -0.005 local terms energy: -181.962587 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -24.994 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -507.494627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.494627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.494627 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.555 local terms energy: -170.634032 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -462.517053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.517053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.517053 (E_RNA) where: Base-Base interactions energy: -291.116 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.233 local terms energy: -171.168032 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -32.569 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: 397 Temperature: 1.300000 Total energy: -336.557772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.557772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.557772 (E_RNA) where: Base-Base interactions energy: -208.424 where: short stacking energy: -91.566 Base-Backbone interact. energy: 1.393 local terms energy: -129.527211 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -334.374917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.374917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.374917 (E_RNA) where: Base-Base interactions energy: -206.292 where: short stacking energy: -101.105 Base-Backbone interact. energy: -1.147 local terms energy: -126.935851 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -17.971 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -727.407130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.407130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.407130 (E_RNA) where: Base-Base interactions energy: -518.008 where: short stacking energy: -217.820 Base-Backbone interact. energy: -0.706 local terms energy: -208.693473 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -676.972412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.972412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.972412 (E_RNA) where: Base-Base interactions energy: -464.003 where: short stacking energy: -191.994 Base-Backbone interact. energy: -0.121 local terms energy: -212.847764 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -58.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -684.170586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.170586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.170586 (E_RNA) where: Base-Base interactions energy: -455.871 where: short stacking energy: -214.896 Base-Backbone interact. energy: -1.217 local terms energy: -227.082584 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -65.834 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -621.627353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.627353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.627353 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -187.091 Base-Backbone interact. energy: 0.050 local terms energy: -201.827091 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -614.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.904511 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -206.013 Base-Backbone interact. energy: -0.656 local terms energy: -196.892288 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -598.883222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883222 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.604 local terms energy: -201.502039 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -501.319345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.319345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.319345 (E_RNA) where: Base-Base interactions energy: -324.577 where: short stacking energy: -144.372 Base-Backbone interact. energy: 0.172 local terms energy: -176.913782 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -455.735643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.735643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.735643 (E_RNA) where: Base-Base interactions energy: -305.307 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.533 local terms energy: -149.896410 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -336.624384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.624384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.624384 (E_RNA) where: Base-Base interactions energy: -196.960 where: short stacking energy: -92.125 Base-Backbone interact. energy: 1.676 local terms energy: -141.341144 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -324.860416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.860416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.860416 (E_RNA) where: Base-Base interactions energy: -194.002 where: short stacking energy: -103.618 Base-Backbone interact. energy: 1.770 local terms energy: -132.627693 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -15.580 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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -732.301366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.301366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.301366 (E_RNA) where: Base-Base interactions energy: -510.266 where: short stacking energy: -219.138 Base-Backbone interact. energy: -0.780 local terms energy: -221.255562 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -61.321 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -673.041846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.041846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.041846 (E_RNA) where: Base-Base interactions energy: -454.661 where: short stacking energy: -194.964 Base-Backbone interact. energy: -1.172 local terms energy: -217.208306 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -25.146 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: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -676.929470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.929470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.929470 (E_RNA) where: Base-Base interactions energy: -461.095 where: short stacking energy: -222.636 Base-Backbone interact. energy: -0.710 local terms energy: -215.123992 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -69.376 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: 399 Temperature: 1.050000 Total energy: -647.015697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.015697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.015697 (E_RNA) where: Base-Base interactions energy: -437.265 where: short stacking energy: -198.341 Base-Backbone interact. energy: -0.328 local terms energy: -209.422456 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -57.440 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -626.336364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.336364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.336364 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -187.486 Base-Backbone interact. energy: -0.621 local terms energy: -207.831094 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -32.970 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -594.519478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.519478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519478 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.554 local terms energy: -175.162472 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -476.910903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.910903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.910903 (E_RNA) where: Base-Base interactions energy: -311.784 where: short stacking energy: -135.250 Base-Backbone interact. energy: 0.318 local terms energy: -165.445216 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -464.694194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.694194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.694194 (E_RNA) where: Base-Base interactions energy: -305.421 where: short stacking energy: -134.059 Base-Backbone interact. energy: 2.489 local terms energy: -161.762144 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -33.540 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -333.076063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.076063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.076063 (E_RNA) where: Base-Base interactions energy: -197.394 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.628 local terms energy: -135.054259 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -311.433419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.433419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.433419 (E_RNA) where: Base-Base interactions energy: -183.408 where: short stacking energy: -94.972 Base-Backbone interact. energy: 2.218 local terms energy: -130.243591 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -729.804705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.804705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.804705 (E_RNA) where: Base-Base interactions energy: -505.896 where: short stacking energy: -212.359 Base-Backbone interact. energy: -1.868 local terms energy: -222.040479 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -681.871823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.871823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.871823 (E_RNA) where: Base-Base interactions energy: -469.695 where: short stacking energy: -205.424 Base-Backbone interact. energy: 0.294 local terms energy: -212.471657 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -691.851642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.851642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.851642 (E_RNA) where: Base-Base interactions energy: -462.579 where: short stacking energy: -206.665 Base-Backbone interact. energy: -1.042 local terms energy: -228.229904 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -65.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -639.895223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.895223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.895223 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -195.606 Base-Backbone interact. energy: -0.341 local terms energy: -201.876740 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -53.933 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: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -636.541507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.541507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.541507 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -202.316 Base-Backbone interact. energy: -0.716 local terms energy: -195.548690 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -535.024598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024598 (E_RNA) where: Base-Base interactions energy: -346.467 where: short stacking energy: -155.002 Base-Backbone interact. energy: -1.118 local terms energy: -187.439289 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -529.970995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.970995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.970995 (E_RNA) where: Base-Base interactions energy: -333.991 where: short stacking energy: -159.042 Base-Backbone interact. energy: 0.130 local terms energy: -196.109473 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -47.012 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -493.236796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.236796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.236796 (E_RNA) where: Base-Base interactions energy: -310.792 where: short stacking energy: -146.935 Base-Backbone interact. energy: 0.233 local terms energy: -182.677582 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -39.475 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -333.753672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.753672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.753672 (E_RNA) where: Base-Base interactions energy: -185.876 where: short stacking energy: -82.139 Base-Backbone interact. energy: -1.035 local terms energy: -146.842020 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -11.449 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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -323.863773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.863773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.863773 (E_RNA) where: Base-Base interactions energy: -194.885 where: short stacking energy: -101.753 Base-Backbone interact. energy: -0.532 local terms energy: -128.446827 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -728.079114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.079114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.079114 (E_RNA) where: Base-Base interactions energy: -506.030 where: short stacking energy: -215.717 Base-Backbone interact. energy: 1.223 local terms energy: -223.271857 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -55.751 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: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -692.005440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.005440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.005440 (E_RNA) where: Base-Base interactions energy: -458.756 where: short stacking energy: -211.042 Base-Backbone interact. energy: -1.393 local terms energy: -231.856200 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -67.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -667.434662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.434662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.434662 (E_RNA) where: Base-Base interactions energy: -476.953 where: short stacking energy: -185.120 Base-Backbone interact. energy: -3.008 local terms energy: -187.473576 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -655.523554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.523554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.523554 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -194.089 Base-Backbone interact. energy: -0.226 local terms energy: -220.804541 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -632.076364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.076364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.076364 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -191.152 Base-Backbone interact. energy: 0.340 local terms energy: -201.808547 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -30.320 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -571.207293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207293 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -177.364 Base-Backbone interact. energy: -0.193 local terms energy: -191.812819 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -56.020 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -520.706370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.706370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.706370 (E_RNA) where: Base-Base interactions energy: -341.591 where: short stacking energy: -141.186 Base-Backbone interact. energy: 0.503 local terms energy: -179.618488 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -463.469590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.469590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.469590 (E_RNA) where: Base-Base interactions energy: -295.222 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.143 local terms energy: -168.104431 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -351.506567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.506567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.506567 (E_RNA) where: Base-Base interactions energy: -211.568 where: short stacking energy: -118.252 Base-Backbone interact. energy: -0.228 local terms energy: -139.710241 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -21.338 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -341.017334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.017334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.017334 (E_RNA) where: Base-Base interactions energy: -197.121 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.363 local terms energy: -143.533329 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -715.549736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.549736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.549736 (E_RNA) where: Base-Base interactions energy: -506.649 where: short stacking energy: -213.960 Base-Backbone interact. energy: 0.368 local terms energy: -209.268790 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -56.239 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -679.895323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.895323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.895323 (E_RNA) where: Base-Base interactions energy: -460.189 where: short stacking energy: -216.749 Base-Backbone interact. energy: -0.121 local terms energy: -219.585351 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -66.037 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -650.838094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.838094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.838094 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -208.492 Base-Backbone interact. energy: -0.071 local terms energy: -218.353135 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -72.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -646.435383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.435383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.435383 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -183.066 Base-Backbone interact. energy: -0.674 local terms energy: -202.301380 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -637.017716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.017716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.017716 (E_RNA) where: Base-Base interactions energy: -455.256 where: short stacking energy: -201.715 Base-Backbone interact. energy: -0.793 local terms energy: -180.968726 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -57.836 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -555.548963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548963 (E_RNA) where: Base-Base interactions energy: -384.505 where: short stacking energy: -177.440 Base-Backbone interact. energy: -0.272 local terms energy: -170.771821 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -501.226358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226358 (E_RNA) where: Base-Base interactions energy: -341.700 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.743 local terms energy: -158.782785 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -432.930111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.930111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.930111 (E_RNA) where: Base-Base interactions energy: -279.217 where: short stacking energy: -120.805 Base-Backbone interact. energy: 1.204 local terms energy: -154.916288 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -375.957896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.957896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.957896 (E_RNA) where: Base-Base interactions energy: -241.018 where: short stacking energy: -113.034 Base-Backbone interact. energy: 0.603 local terms energy: -135.542758 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -328.128640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.128640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.128640 (E_RNA) where: Base-Base interactions energy: -207.172 where: short stacking energy: -96.313 Base-Backbone interact. energy: 1.515 local terms energy: -122.472046 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -737.831293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.831293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.831293 (E_RNA) where: Base-Base interactions energy: -519.150 where: short stacking energy: -223.279 Base-Backbone interact. energy: -0.484 local terms energy: -218.196707 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -34.384 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: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -688.349259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.349259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.349259 (E_RNA) where: Base-Base interactions energy: -455.407 where: short stacking energy: -216.686 Base-Backbone interact. energy: -0.030 local terms energy: -232.911920 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -71.091 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -673.623726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.623726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.623726 (E_RNA) where: Base-Base interactions energy: -458.572 where: short stacking energy: -202.532 Base-Backbone interact. energy: -0.058 local terms energy: -214.994026 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -637.294200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.294200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.294200 (E_RNA) where: Base-Base interactions energy: -457.311 where: short stacking energy: -184.796 Base-Backbone interact. energy: -0.561 local terms energy: -179.421673 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.593 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: 403 Temperature: 1.100000 Total energy: -636.878028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.878028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.878028 (E_RNA) where: Base-Base interactions energy: -449.907 where: short stacking energy: -180.505 Base-Backbone interact. energy: -0.483 local terms energy: -186.488071 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -52.156 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -553.413465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.413465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413465 (E_RNA) where: Base-Base interactions energy: -367.436 where: short stacking energy: -161.379 Base-Backbone interact. energy: -1.186 local terms energy: -184.791648 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -475.260983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.260983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.260983 (E_RNA) where: Base-Base interactions energy: -316.164 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.258 local terms energy: -158.838238 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -24.980 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: 403 Temperature: 1.250000 Total energy: -409.767730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.767730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.767730 (E_RNA) where: Base-Base interactions energy: -275.919 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.914 local terms energy: -132.934396 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -417.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.613524 (E_RNA) where: Base-Base interactions energy: -274.099 where: short stacking energy: -132.005 Base-Backbone interact. energy: 0.259 local terms energy: -143.772987 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -329.615357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.615357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.615357 (E_RNA) where: Base-Base interactions energy: -201.978 where: short stacking energy: -96.734 Base-Backbone interact. energy: 2.306 local terms energy: -129.943555 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -20.345 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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -691.135700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.135700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.135700 (E_RNA) where: Base-Base interactions energy: -466.457 where: short stacking energy: -210.405 Base-Backbone interact. energy: -0.835 local terms energy: -223.843851 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -722.285476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.285476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.285476 (E_RNA) where: Base-Base interactions energy: -496.431 where: short stacking energy: -219.210 Base-Backbone interact. energy: -1.456 local terms energy: -224.399277 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -681.962755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.962755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.962755 (E_RNA) where: Base-Base interactions energy: -470.647 where: short stacking energy: -218.643 Base-Backbone interact. energy: -0.769 local terms energy: -210.546800 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -63.846 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -648.086429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.086429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.086429 (E_RNA) where: Base-Base interactions energy: -450.941 where: short stacking energy: -187.693 Base-Backbone interact. energy: -0.450 local terms energy: -196.694632 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -52.689 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: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -626.984271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.984271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.984271 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.244 local terms energy: -204.151199 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -535.296128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.296128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.296128 (E_RNA) where: Base-Base interactions energy: -357.608 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.577 local terms energy: -177.111551 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -22.509 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: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -520.360997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.360997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.360997 (E_RNA) where: Base-Base interactions energy: -360.007 where: short stacking energy: -165.188 Base-Backbone interact. energy: 0.836 local terms energy: -161.190532 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -32.392 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: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -442.385670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.385670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.385670 (E_RNA) where: Base-Base interactions energy: -267.801 where: short stacking energy: -135.526 Base-Backbone interact. energy: -0.488 local terms energy: -174.096443 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -400.442362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.442362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.442362 (E_RNA) where: Base-Base interactions energy: -262.445 where: short stacking energy: -122.830 Base-Backbone interact. energy: -0.443 local terms energy: -137.554422 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -323.331832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.331832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.331832 (E_RNA) where: Base-Base interactions energy: -191.435 where: short stacking energy: -74.235 Base-Backbone interact. energy: -1.843 local terms energy: -130.052986 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -703.917200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.917200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.917200 (E_RNA) where: Base-Base interactions energy: -465.983 where: short stacking energy: -215.185 Base-Backbone interact. energy: 0.380 local terms energy: -238.314803 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -716.155032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.155032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.155032 (E_RNA) where: Base-Base interactions energy: -492.599 where: short stacking energy: -221.313 Base-Backbone interact. energy: -0.754 local terms energy: -222.802078 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -682.139638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.139638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.139638 (E_RNA) where: Base-Base interactions energy: -463.230 where: short stacking energy: -211.079 Base-Backbone interact. energy: -0.710 local terms energy: -218.199679 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -69.052 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: 405 Temperature: 1.050000 Total energy: -623.726711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.726711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.726711 (E_RNA) where: Base-Base interactions energy: -435.376 where: short stacking energy: -198.161 Base-Backbone interact. energy: -0.516 local terms energy: -187.834202 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -53.368 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: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -610.776075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.776075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.776075 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -172.534 Base-Backbone interact. energy: -1.221 local terms energy: -192.235488 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -553.798323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.798323 (E_RNA) where: Base-Base interactions energy: -358.114 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.852 local terms energy: -194.832133 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -493.437134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.437134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.437134 (E_RNA) where: Base-Base interactions energy: -319.105 where: short stacking energy: -143.271 Base-Backbone interact. energy: 4.090 local terms energy: -178.422133 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -33.116 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: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -424.573809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.573809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.573809 (E_RNA) where: Base-Base interactions energy: -261.749 where: short stacking energy: -119.018 Base-Backbone interact. energy: -1.832 local terms energy: -160.993004 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -30.194 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: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -418.220450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.220450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.220450 (E_RNA) where: Base-Base interactions energy: -278.233 where: short stacking energy: -119.010 Base-Backbone interact. energy: -0.915 local terms energy: -139.072411 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -17.701 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -339.731863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.731863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.731863 (E_RNA) where: Base-Base interactions energy: -211.736 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.955 local terms energy: -127.040991 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -3.388 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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -696.926409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.926409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.926409 (E_RNA) where: Base-Base interactions energy: -460.412 where: short stacking energy: -210.373 Base-Backbone interact. energy: -0.474 local terms energy: -236.040276 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -64.423 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -699.500893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.500893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.500893 (E_RNA) where: Base-Base interactions energy: -480.405 where: short stacking energy: -213.750 Base-Backbone interact. energy: -1.445 local terms energy: -217.650464 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -55.064 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -670.758744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.758744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.758744 (E_RNA) where: Base-Base interactions energy: -446.162 where: short stacking energy: -216.238 Base-Backbone interact. energy: -0.888 local terms energy: -223.708956 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -68.833 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: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -614.204658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.204658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.204658 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -183.842 Base-Backbone interact. energy: -0.564 local terms energy: -197.453198 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -48.998 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: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -608.622148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.622148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.622148 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -173.556 Base-Backbone interact. energy: -1.312 local terms energy: -189.857356 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -537.458905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.458905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458905 (E_RNA) where: Base-Base interactions energy: -357.131 where: short stacking energy: -164.392 Base-Backbone interact. energy: 0.884 local terms energy: -181.211808 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -524.217403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.217403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217403 (E_RNA) where: Base-Base interactions energy: -348.250 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.261 local terms energy: -175.706068 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -421.811480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.811480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.811480 (E_RNA) where: Base-Base interactions energy: -253.876 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.144 local terms energy: -167.791465 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -30.120 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: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -345.557985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.557985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.557985 (E_RNA) where: Base-Base interactions energy: -215.714 where: short stacking energy: -104.436 Base-Backbone interact. energy: -0.417 local terms energy: -129.427223 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -389.167382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.167382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.167382 (E_RNA) where: Base-Base interactions energy: -235.172 where: short stacking energy: -108.359 Base-Backbone interact. energy: -0.155 local terms energy: -153.839854 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -716.791482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.791482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.791482 (E_RNA) where: Base-Base interactions energy: -491.242 where: short stacking energy: -230.097 Base-Backbone interact. energy: 0.480 local terms energy: -226.029568 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -67.145 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -718.597637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.597637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.597637 (E_RNA) where: Base-Base interactions energy: -500.540 where: short stacking energy: -214.788 Base-Backbone interact. energy: -1.689 local terms energy: -216.368567 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -61.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -690.427247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.427247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.427247 (E_RNA) where: Base-Base interactions energy: -459.648 where: short stacking energy: -199.175 Base-Backbone interact. energy: -0.121 local terms energy: -230.658044 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -650.595826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.595826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.595826 (E_RNA) where: Base-Base interactions energy: -458.305 where: short stacking energy: -205.049 Base-Backbone interact. energy: -0.279 local terms energy: -192.012074 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -28.416 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -610.914983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.914983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914983 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.544 local terms energy: -193.113003 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -48.776 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: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -526.327477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.327477 (E_RNA) where: Base-Base interactions energy: -356.091 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.411 local terms energy: -169.825335 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -44.625 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: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -507.155693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.155693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.155693 (E_RNA) where: Base-Base interactions energy: -342.596 where: short stacking energy: -158.327 Base-Backbone interact. energy: 1.474 local terms energy: -166.033706 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -384.872318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.872318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.872318 (E_RNA) where: Base-Base interactions energy: -235.958 where: short stacking energy: -112.646 Base-Backbone interact. energy: -1.025 local terms energy: -147.889479 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -403.967818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.967818 (E_RNA) where: Base-Base interactions energy: -264.623 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.531 local terms energy: -138.814064 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -18.875 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: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -346.898493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.898493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.898493 (E_RNA) where: Base-Base interactions energy: -226.472 where: short stacking energy: -96.483 Base-Backbone interact. energy: -0.882 local terms energy: -119.544825 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -737.398004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.398004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.398004 (E_RNA) where: Base-Base interactions energy: -517.888 where: short stacking energy: -215.380 Base-Backbone interact. energy: -0.226 local terms energy: -219.284647 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -61.060 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -706.374033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.374033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.374033 (E_RNA) where: Base-Base interactions energy: -483.341 where: short stacking energy: -221.568 Base-Backbone interact. energy: -0.203 local terms energy: -222.829708 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -655.475196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.475196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.475196 (E_RNA) where: Base-Base interactions energy: -438.830 where: short stacking energy: -183.609 Base-Backbone interact. energy: 0.672 local terms energy: -217.316869 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -52.257 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: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -665.301936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.301936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.301936 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -201.775 Base-Backbone interact. energy: -0.391 local terms energy: -220.808932 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -614.992792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.992792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.992792 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -181.721 Base-Backbone interact. energy: -0.982 local terms energy: -182.167316 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -552.895237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.895237 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -152.980 Base-Backbone interact. energy: -1.167 local terms energy: -183.547283 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -468.243409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.243409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.243409 (E_RNA) where: Base-Base interactions energy: -320.105 where: short stacking energy: -120.401 Base-Backbone interact. energy: -1.023 local terms energy: -147.115600 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -366.147500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.147500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.147500 (E_RNA) where: Base-Base interactions energy: -218.257 where: short stacking energy: -114.915 Base-Backbone interact. energy: -1.104 local terms energy: -146.785909 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -395.724710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.724710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.724710 (E_RNA) where: Base-Base interactions energy: -250.784 where: short stacking energy: -112.290 Base-Backbone interact. energy: 1.056 local terms energy: -145.996443 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -23.750 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -336.836227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.836227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.836227 (E_RNA) where: Base-Base interactions energy: -200.891 where: short stacking energy: -87.677 Base-Backbone interact. energy: 1.028 local terms energy: -136.973154 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -728.981134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.981134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.981134 (E_RNA) where: Base-Base interactions energy: -513.974 where: short stacking energy: -222.810 Base-Backbone interact. energy: -1.542 local terms energy: -213.465340 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -29.344 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -684.162669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.162669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.162669 (E_RNA) where: Base-Base interactions energy: -460.553 where: short stacking energy: -205.245 Base-Backbone interact. energy: -1.586 local terms energy: -222.023003 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -66.087 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -648.821353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.821353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.821353 (E_RNA) where: Base-Base interactions energy: -443.834 where: short stacking energy: -183.249 Base-Backbone interact. energy: -0.876 local terms energy: -204.111328 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -48.297 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: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -671.848837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.848837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.848837 (E_RNA) where: Base-Base interactions energy: -460.583 where: short stacking energy: -218.605 Base-Backbone interact. energy: -0.298 local terms energy: -210.967684 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -67.469 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: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -596.473441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.473441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473441 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -179.082 Base-Backbone interact. energy: -0.068 local terms energy: -193.882005 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -557.565955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.565955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565955 (E_RNA) where: Base-Base interactions energy: -366.029 where: short stacking energy: -163.872 Base-Backbone interact. energy: 0.266 local terms energy: -191.802608 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -468.249379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.249379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.249379 (E_RNA) where: Base-Base interactions energy: -299.360 where: short stacking energy: -132.069 Base-Backbone interact. energy: -1.387 local terms energy: -167.502776 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -354.487457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.487457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.487457 (E_RNA) where: Base-Base interactions energy: -207.103 where: short stacking energy: -107.351 Base-Backbone interact. energy: -1.066 local terms energy: -146.318055 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -392.238571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.238571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.238571 (E_RNA) where: Base-Base interactions energy: -232.175 where: short stacking energy: -109.458 Base-Backbone interact. energy: -1.299 local terms energy: -158.764255 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -18.378 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -310.656861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.656861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.656861 (E_RNA) where: Base-Base interactions energy: -191.287 where: short stacking energy: -102.109 Base-Backbone interact. energy: 0.995 local terms energy: -120.364932 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -14.603 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: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -716.531519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.531519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.531519 (E_RNA) where: Base-Base interactions energy: -497.930 where: short stacking energy: -210.325 Base-Backbone interact. energy: -0.870 local terms energy: -217.731101 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -680.896724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.896724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.896724 (E_RNA) where: Base-Base interactions energy: -458.093 where: short stacking energy: -214.717 Base-Backbone interact. energy: -1.271 local terms energy: -221.532509 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -61.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -678.282985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.282985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.282985 (E_RNA) where: Base-Base interactions energy: -454.686 where: short stacking energy: -210.141 Base-Backbone interact. energy: -0.694 local terms energy: -222.903768 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -642.519902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.519902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.519902 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -174.385 Base-Backbone interact. energy: -1.050 local terms energy: -202.534935 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -56.636 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: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -586.778460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.778460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.778460 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -182.093 Base-Backbone interact. energy: -0.217 local terms energy: -185.446720 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -46.219 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -546.463333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.463333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.463333 (E_RNA) where: Base-Base interactions energy: -380.885 where: short stacking energy: -171.543 Base-Backbone interact. energy: -1.211 local terms energy: -164.367923 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -39.610 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -453.220612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.220612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.220612 (E_RNA) where: Base-Base interactions energy: -291.894 where: short stacking energy: -137.160 Base-Backbone interact. energy: -2.080 local terms energy: -159.247101 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -34.704 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: 410 Temperature: 1.250000 Total energy: -385.589042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589042 (E_RNA) where: Base-Base interactions energy: -217.410 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.262 local terms energy: -167.916675 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -29.685 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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -343.382523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.382523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.382523 (E_RNA) where: Base-Base interactions energy: -210.803 where: short stacking energy: -107.965 Base-Backbone interact. energy: -1.130 local terms energy: -131.448901 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -9.385 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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -391.940954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.940954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.940954 (E_RNA) where: Base-Base interactions energy: -246.833 where: short stacking energy: -110.817 Base-Backbone interact. energy: -0.710 local terms energy: -144.397809 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -728.406079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.406079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.406079 (E_RNA) where: Base-Base interactions energy: -498.771 where: short stacking energy: -218.036 Base-Backbone interact. energy: -0.879 local terms energy: -228.756815 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -689.566951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.566951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.566951 (E_RNA) where: Base-Base interactions energy: -465.660 where: short stacking energy: -212.343 Base-Backbone interact. energy: -0.180 local terms energy: -223.726760 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -64.716 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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -661.600915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.600915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.600915 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -213.066 Base-Backbone interact. energy: -0.645 local terms energy: -216.868430 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -69.533 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: 411 Temperature: 1.050000 Total energy: -648.710802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.710802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.710802 (E_RNA) where: Base-Base interactions energy: -444.244 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.188 local terms energy: -204.278153 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -574.395776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.395776 (E_RNA) where: Base-Base interactions energy: -374.056 where: short stacking energy: -172.320 Base-Backbone interact. energy: 2.570 local terms energy: -202.909436 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -47.303 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -559.355513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.355513 (E_RNA) where: Base-Base interactions energy: -369.776 where: short stacking energy: -176.282 Base-Backbone interact. energy: -0.067 local terms energy: -189.512427 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -438.650535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.650535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.650535 (E_RNA) where: Base-Base interactions energy: -271.752 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.616 local terms energy: -166.282223 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -355.553349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.553349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.553349 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -122.877 Base-Backbone interact. energy: -0.230 local terms energy: -149.673237 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -17.298 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: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -365.697520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.697520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.697520 (E_RNA) where: Base-Base interactions energy: -219.164 where: short stacking energy: -111.012 Base-Backbone interact. energy: -0.572 local terms energy: -145.961206 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -18.869 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: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -376.829548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.829548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.829548 (E_RNA) where: Base-Base interactions energy: -230.928 where: short stacking energy: -114.139 Base-Backbone interact. energy: -1.535 local terms energy: -144.367053 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -744.280621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.280621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.280621 (E_RNA) where: Base-Base interactions energy: -513.336 where: short stacking energy: -226.395 Base-Backbone interact. energy: -1.680 local terms energy: -229.265380 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -701.232963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.232963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.232963 (E_RNA) where: Base-Base interactions energy: -480.105 where: short stacking energy: -233.980 Base-Backbone interact. energy: 1.416 local terms energy: -222.544188 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -73.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -675.065299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.065299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.065299 (E_RNA) where: Base-Base interactions energy: -458.245 where: short stacking energy: -202.729 Base-Backbone interact. energy: 0.308 local terms energy: -217.129242 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -70.566 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: 412 Temperature: 1.050000 Total energy: -652.252955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.252955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.252955 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -179.736 Base-Backbone interact. energy: -1.753 local terms energy: -208.187572 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -611.434555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.434555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.434555 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -191.713 Base-Backbone interact. energy: -0.434 local terms energy: -189.892635 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -559.125237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.125237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125237 (E_RNA) where: Base-Base interactions energy: -366.851 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.613 local terms energy: -191.661675 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -459.102643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.102643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.102643 (E_RNA) where: Base-Base interactions energy: -288.138 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.338 local terms energy: -170.626648 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -385.420576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.420576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.420576 (E_RNA) where: Base-Base interactions energy: -217.831 where: short stacking energy: -122.809 Base-Backbone interact. energy: -0.366 local terms energy: -167.224118 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -417.274737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.274737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.274737 (E_RNA) where: Base-Base interactions energy: -271.873 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.410 local terms energy: -144.992260 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -352.982830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.982830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.982830 (E_RNA) where: Base-Base interactions energy: -208.002 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.370 local terms energy: -144.611166 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -737.165879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.165879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.165879 (E_RNA) where: Base-Base interactions energy: -520.236 where: short stacking energy: -222.341 Base-Backbone interact. energy: 1.555 local terms energy: -218.485124 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -698.445010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.445010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.445010 (E_RNA) where: Base-Base interactions energy: -465.951 where: short stacking energy: -212.827 Base-Backbone interact. energy: 0.037 local terms energy: -232.531301 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -72.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -675.681339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.681339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.681339 (E_RNA) where: Base-Base interactions energy: -459.294 where: short stacking energy: -207.046 Base-Backbone interact. energy: -0.673 local terms energy: -215.714762 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -663.823519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.823519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.823519 (E_RNA) where: Base-Base interactions energy: -467.246 where: short stacking energy: -192.751 Base-Backbone interact. energy: -0.744 local terms energy: -195.833202 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -610.656281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.656281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.656281 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -180.485 Base-Backbone interact. energy: -0.491 local terms energy: -188.193297 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -521.796095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.796095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.796095 (E_RNA) where: Base-Base interactions energy: -335.311 where: short stacking energy: -128.890 Base-Backbone interact. energy: 0.203 local terms energy: -186.688252 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -36.698 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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -434.689916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.689916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.689916 (E_RNA) where: Base-Base interactions energy: -273.871 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.538 local terms energy: -160.281272 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -415.029795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.029795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.029795 (E_RNA) where: Base-Base interactions energy: -255.345 where: short stacking energy: -116.563 Base-Backbone interact. energy: 1.904 local terms energy: -161.588516 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -330.077207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.077207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.077207 (E_RNA) where: Base-Base interactions energy: -205.151 where: short stacking energy: -87.944 Base-Backbone interact. energy: -0.451 local terms energy: -124.474360 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -8.881 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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -294.164348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.164348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.164348 (E_RNA) where: Base-Base interactions energy: -172.269 where: short stacking energy: -88.331 Base-Backbone interact. energy: 1.104 local terms energy: -122.999305 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -701.829064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.829064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.829064 (E_RNA) where: Base-Base interactions energy: -474.506 where: short stacking energy: -208.975 Base-Backbone interact. energy: -0.758 local terms energy: -226.564735 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -71.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -717.377605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.377605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.377605 (E_RNA) where: Base-Base interactions energy: -514.509 where: short stacking energy: -218.590 Base-Backbone interact. energy: -0.052 local terms energy: -202.817178 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -660.255455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.255455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.255455 (E_RNA) where: Base-Base interactions energy: -456.247 where: short stacking energy: -183.272 Base-Backbone interact. energy: -0.693 local terms energy: -203.315459 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -650.572465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.572465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.572465 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -202.853 Base-Backbone interact. energy: 0.450 local terms energy: -211.271977 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -630.769062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.769062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.769062 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -187.908 Base-Backbone interact. energy: -0.652 local terms energy: -200.785614 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -568.884470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.884470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.884470 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.990 local terms energy: -188.236765 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -52.110 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: 414 Temperature: 1.200000 Total energy: -454.855562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.855562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.855562 (E_RNA) where: Base-Base interactions energy: -290.046 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.874 local terms energy: -163.936264 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -403.639425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.639425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639425 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -127.104 Base-Backbone interact. energy: 0.422 local terms energy: -141.151470 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -326.843578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.843578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.843578 (E_RNA) where: Base-Base interactions energy: -198.907 where: short stacking energy: -99.381 Base-Backbone interact. energy: 0.519 local terms energy: -128.455436 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -320.383032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.383032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.383032 (E_RNA) where: Base-Base interactions energy: -204.559 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.737 local terms energy: -115.087353 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -696.464292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.464292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.464292 (E_RNA) where: Base-Base interactions energy: -461.903 where: short stacking energy: -212.151 Base-Backbone interact. energy: -0.550 local terms energy: -234.010854 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -69.413 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -713.735837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.735837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.735837 (E_RNA) where: Base-Base interactions energy: -493.293 where: short stacking energy: -212.256 Base-Backbone interact. energy: -0.853 local terms energy: -219.590072 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -35.562 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: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -672.698443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.698443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.698443 (E_RNA) where: Base-Base interactions energy: -449.663 where: short stacking energy: -190.909 Base-Backbone interact. energy: -1.694 local terms energy: -221.341847 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -625.806947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.806947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.806947 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -180.279 Base-Backbone interact. energy: -1.453 local terms energy: -191.246173 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -45.309 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: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -646.813677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.813677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.813677 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -194.294 Base-Backbone interact. energy: -0.848 local terms energy: -205.869612 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -464.087011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.087011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.087011 (E_RNA) where: Base-Base interactions energy: -302.261 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.164 local terms energy: -161.662729 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -487.275824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.275824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.275824 (E_RNA) where: Base-Base interactions energy: -324.703 where: short stacking energy: -136.327 Base-Backbone interact. energy: 0.158 local terms energy: -162.730425 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -418.031107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.031107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.031107 (E_RNA) where: Base-Base interactions energy: -274.037 where: short stacking energy: -132.019 Base-Backbone interact. energy: -2.049 local terms energy: -141.945318 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -351.837333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.837333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.837333 (E_RNA) where: Base-Base interactions energy: -215.219 where: short stacking energy: -96.464 Base-Backbone interact. energy: -2.825 local terms energy: -133.793165 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -320.663900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.663900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.663900 (E_RNA) where: Base-Base interactions energy: -201.054 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.743 local terms energy: -118.866483 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -729.798237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.798237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.798237 (E_RNA) where: Base-Base interactions energy: -508.001 where: short stacking energy: -220.217 Base-Backbone interact. energy: -0.194 local terms energy: -221.603371 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -685.207657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.207657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.207657 (E_RNA) where: Base-Base interactions energy: -455.503 where: short stacking energy: -213.736 Base-Backbone interact. energy: 0.856 local terms energy: -230.560470 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -64.153 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -661.821643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.821643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.821643 (E_RNA) where: Base-Base interactions energy: -464.674 where: short stacking energy: -185.598 Base-Backbone interact. energy: 1.137 local terms energy: -198.284450 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -646.531767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.531767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.531767 (E_RNA) where: Base-Base interactions energy: -452.203 where: short stacking energy: -190.168 Base-Backbone interact. energy: -0.809 local terms energy: -193.519851 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -647.667379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.667379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.667379 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -196.191 Base-Backbone interact. energy: -0.342 local terms energy: -209.004337 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -71.819 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -454.160204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.160204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.160204 (E_RNA) where: Base-Base interactions energy: -295.184 where: short stacking energy: -126.425 Base-Backbone interact. energy: -0.583 local terms energy: -158.393682 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -24.934 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -501.858950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.858950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.858950 (E_RNA) where: Base-Base interactions energy: -345.176 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.613 local terms energy: -156.069862 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -431.020224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.020224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.020224 (E_RNA) where: Base-Base interactions energy: -285.332 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.583 local terms energy: -145.105368 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -325.040957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.040957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.040957 (E_RNA) where: Base-Base interactions energy: -178.687 where: short stacking energy: -96.850 Base-Backbone interact. energy: -0.561 local terms energy: -145.792602 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -331.186475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.186475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.186475 (E_RNA) where: Base-Base interactions energy: -189.569 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.923 local terms energy: -140.694992 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -18.485 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -743.909063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.909063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.909063 (E_RNA) where: Base-Base interactions energy: -514.211 where: short stacking energy: -219.851 Base-Backbone interact. energy: -1.250 local terms energy: -228.448319 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -31.779 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -692.100788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.100788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.100788 (E_RNA) where: Base-Base interactions energy: -476.561 where: short stacking energy: -199.214 Base-Backbone interact. energy: -1.307 local terms energy: -214.233600 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -661.085431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.085431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.085431 (E_RNA) where: Base-Base interactions energy: -456.234 where: short stacking energy: -198.390 Base-Backbone interact. energy: -0.262 local terms energy: -204.589653 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -60.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -656.627818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.627818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.627818 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -202.362 Base-Backbone interact. energy: -0.213 local terms energy: -217.226329 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -66.196 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: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -626.226327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.226327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.226327 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -180.994 Base-Backbone interact. energy: -0.472 local terms energy: -186.512827 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -47.593 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -565.637296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637296 (E_RNA) where: Base-Base interactions energy: -372.032 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.259 local terms energy: -193.347203 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -448.966568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.966568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.966568 (E_RNA) where: Base-Base interactions energy: -280.909 where: short stacking energy: -129.408 Base-Backbone interact. energy: -0.146 local terms energy: -167.911682 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -23.010 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: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -500.123147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.123147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.123147 (E_RNA) where: Base-Base interactions energy: -332.348 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.549 local terms energy: -167.225995 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -37.503 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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -353.188902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.188902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.188902 (E_RNA) where: Base-Base interactions energy: -218.022 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.963 local terms energy: -134.203785 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -25.126 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -333.064036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.064036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.064036 (E_RNA) where: Base-Base interactions energy: -177.451 where: short stacking energy: -94.891 Base-Backbone interact. energy: -1.350 local terms energy: -154.262717 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -21.855 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: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -741.473421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.473421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.473421 (E_RNA) where: Base-Base interactions energy: -518.187 where: short stacking energy: -222.842 Base-Backbone interact. energy: -3.397 local terms energy: -219.890149 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -57.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -678.405835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.405835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.405835 (E_RNA) where: Base-Base interactions energy: -475.764 where: short stacking energy: -194.757 Base-Backbone interact. energy: -0.864 local terms energy: -201.777998 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -55.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -673.265155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.265155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.265155 (E_RNA) where: Base-Base interactions energy: -452.882 where: short stacking energy: -211.698 Base-Backbone interact. energy: -0.661 local terms energy: -219.721270 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -65.351 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -646.568109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.568109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.568109 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -190.666 Base-Backbone interact. energy: -0.905 local terms energy: -204.699004 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -635.707404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.707404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.707404 (E_RNA) where: Base-Base interactions energy: -449.401 where: short stacking energy: -195.799 Base-Backbone interact. energy: -1.729 local terms energy: -184.577791 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -561.993050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.993050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.993050 (E_RNA) where: Base-Base interactions energy: -365.884 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.848 local terms energy: -195.260720 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -51.647 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -456.555323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.555323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.555323 (E_RNA) where: Base-Base interactions energy: -305.588 where: short stacking energy: -126.644 Base-Backbone interact. energy: 0.550 local terms energy: -151.517931 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -477.762906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.762906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.762906 (E_RNA) where: Base-Base interactions energy: -299.232 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.380 local terms energy: -178.151291 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -29.028 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: 418 Temperature: 1.300000 Total energy: -342.101511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.101511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.101511 (E_RNA) where: Base-Base interactions energy: -199.204 where: short stacking energy: -101.544 Base-Backbone interact. energy: 4.897 local terms energy: -147.794619 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -335.117732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.117732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.117732 (E_RNA) where: Base-Base interactions energy: -207.026 where: short stacking energy: -102.250 Base-Backbone interact. energy: -1.119 local terms energy: -126.973110 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -733.921071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.921071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.921071 (E_RNA) where: Base-Base interactions energy: -515.992 where: short stacking energy: -217.973 Base-Backbone interact. energy: -1.999 local terms energy: -215.930583 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -33.225 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: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -696.035101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.035101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.035101 (E_RNA) where: Base-Base interactions energy: -477.051 where: short stacking energy: -181.478 Base-Backbone interact. energy: -1.434 local terms energy: -217.550126 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -51.297 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -670.315585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.315585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.315585 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -212.665 Base-Backbone interact. energy: 1.249 local terms energy: -224.029567 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -63.463 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -653.847266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.847266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.847266 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -210.761 Base-Backbone interact. energy: 2.383 local terms energy: -219.473496 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -64.377 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -629.717443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.717443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.717443 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -188.424 Base-Backbone interact. energy: -0.722 local terms energy: -192.714782 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -540.524251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.524251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.524251 (E_RNA) where: Base-Base interactions energy: -357.555 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.157 local terms energy: -182.812709 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -43.880 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -469.291659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.291659 (E_RNA) where: Base-Base interactions energy: -322.017 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.716 local terms energy: -146.558200 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -354.790027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.790027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.790027 (E_RNA) where: Base-Base interactions energy: -220.145 where: short stacking energy: -119.964 Base-Backbone interact. energy: -1.410 local terms energy: -133.235801 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -424.419171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.419171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.419171 (E_RNA) where: Base-Base interactions energy: -287.796 where: short stacking energy: -124.469 Base-Backbone interact. energy: -0.759 local terms energy: -135.864141 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -313.648357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.648357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.648357 (E_RNA) where: Base-Base interactions energy: -181.469 where: short stacking energy: -80.605 Base-Backbone interact. energy: -0.194 local terms energy: -131.985495 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -730.708616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.708616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.708616 (E_RNA) where: Base-Base interactions energy: -509.660 where: short stacking energy: -212.995 Base-Backbone interact. energy: -2.127 local terms energy: -218.921696 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -33.982 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -708.641071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.641071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.641071 (E_RNA) where: Base-Base interactions energy: -497.040 where: short stacking energy: -214.750 Base-Backbone interact. energy: -1.536 local terms energy: -210.064859 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -668.220735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.220735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.220735 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -203.957 Base-Backbone interact. energy: 1.455 local terms energy: -222.547245 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -651.844413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.844413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.844413 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -202.467 Base-Backbone interact. energy: -0.385 local terms energy: -213.598319 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -633.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.811240 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -185.615 Base-Backbone interact. energy: 0.251 local terms energy: -202.245868 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -58.492 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -548.663309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663309 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.841 local terms energy: -189.831509 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -455.142013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.142013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.142013 (E_RNA) where: Base-Base interactions energy: -292.380 where: short stacking energy: -124.384 Base-Backbone interact. energy: 0.410 local terms energy: -163.172291 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -27.594 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -372.348891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.348891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.348891 (E_RNA) where: Base-Base interactions energy: -232.010 where: short stacking energy: -120.723 Base-Backbone interact. energy: 0.657 local terms energy: -140.996125 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -438.821235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.821235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.821235 (E_RNA) where: Base-Base interactions energy: -278.245 where: short stacking energy: -120.359 Base-Backbone interact. energy: -0.451 local terms energy: -160.125369 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -315.909791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.909791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.909791 (E_RNA) where: Base-Base interactions energy: -179.422 where: short stacking energy: -90.536 Base-Backbone interact. energy: 0.338 local terms energy: -136.825937 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -728.486946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.486946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.486946 (E_RNA) where: Base-Base interactions energy: -504.291 where: short stacking energy: -217.042 Base-Backbone interact. energy: -2.028 local terms energy: -222.168189 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -56.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -721.746297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.746297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.746297 (E_RNA) where: Base-Base interactions energy: -507.835 where: short stacking energy: -208.671 Base-Backbone interact. energy: 1.308 local terms energy: -215.219681 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -57.044 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -677.522694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.522694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.522694 (E_RNA) where: Base-Base interactions energy: -470.301 where: short stacking energy: -213.921 Base-Backbone interact. energy: -0.386 local terms energy: -206.835836 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -60.376 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: 421 Temperature: 1.050000 Total energy: -648.744674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.744674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.744674 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -197.915 Base-Backbone interact. energy: -2.796 local terms energy: -203.610226 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -32.140 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -627.296921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.296921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.296921 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -191.168 Base-Backbone interact. energy: -0.456 local terms energy: -194.617695 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -59.536 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -576.396251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396251 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.212 local terms energy: -175.501601 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -37.587 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: 421 Temperature: 1.200000 Total energy: -446.937484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.937484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.937484 (E_RNA) where: Base-Base interactions energy: -289.325 where: short stacking energy: -141.361 Base-Backbone interact. energy: -1.592 local terms energy: -156.020945 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -394.832242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.832242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.832242 (E_RNA) where: Base-Base interactions energy: -244.340 where: short stacking energy: -118.656 Base-Backbone interact. energy: -0.856 local terms energy: -149.636675 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -353.119084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.119084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.119084 (E_RNA) where: Base-Base interactions energy: -212.648 where: short stacking energy: -99.331 Base-Backbone interact. energy: 0.064 local terms energy: -140.534686 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -311.915973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.915973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.915973 (E_RNA) where: Base-Base interactions energy: -206.144 where: short stacking energy: -79.507 Base-Backbone interact. energy: -0.642 local terms energy: -105.130780 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -8.033 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: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -726.215877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.215877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.215877 (E_RNA) where: Base-Base interactions energy: -512.435 where: short stacking energy: -224.541 Base-Backbone interact. energy: -1.938 local terms energy: -211.843326 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -680.873517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.873517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.873517 (E_RNA) where: Base-Base interactions energy: -472.321 where: short stacking energy: -193.793 Base-Backbone interact. energy: -1.349 local terms energy: -207.204159 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -52.770 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: 422 Temperature: 1.000000 Total energy: -695.954719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.954719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.954719 (E_RNA) where: Base-Base interactions energy: -464.639 where: short stacking energy: -209.795 Base-Backbone interact. energy: -0.205 local terms energy: -231.110831 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -73.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -665.818877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.818877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.818877 (E_RNA) where: Base-Base interactions energy: -453.018 where: short stacking energy: -202.574 Base-Backbone interact. energy: -0.363 local terms energy: -212.437609 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -61.078 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -643.810981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.810981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.810981 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -200.947 Base-Backbone interact. energy: -1.073 local terms energy: -224.021444 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -68.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -581.626474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626474 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -176.522 Base-Backbone interact. energy: -0.220 local terms energy: -189.432021 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -422.073236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.073236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.073236 (E_RNA) where: Base-Base interactions energy: -275.963 where: short stacking energy: -138.158 Base-Backbone interact. energy: -0.761 local terms energy: -145.349962 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -24.696 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: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -402.262373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.262373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.262373 (E_RNA) where: Base-Base interactions energy: -239.327 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.472 local terms energy: -162.463272 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -29.569 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -352.022449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.022449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.022449 (E_RNA) where: Base-Base interactions energy: -206.169 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.519 local terms energy: -145.334613 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -331.230525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.230525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.230525 (E_RNA) where: Base-Base interactions energy: -186.565 where: short stacking energy: -98.667 Base-Backbone interact. energy: 0.378 local terms energy: -145.043909 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -737.000815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.000815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.000815 (E_RNA) where: Base-Base interactions energy: -510.643 where: short stacking energy: -228.117 Base-Backbone interact. energy: 0.258 local terms energy: -226.615225 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -59.489 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -690.989378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.989378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.989378 (E_RNA) where: Base-Base interactions energy: -478.768 where: short stacking energy: -198.124 Base-Backbone interact. energy: -1.921 local terms energy: -210.299726 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -682.565053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.565053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.565053 (E_RNA) where: Base-Base interactions energy: -455.211 where: short stacking energy: -212.753 Base-Backbone interact. energy: -0.013 local terms energy: -227.341147 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -664.820938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.820938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.820938 (E_RNA) where: Base-Base interactions energy: -457.271 where: short stacking energy: -209.068 Base-Backbone interact. energy: 0.159 local terms energy: -207.708725 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -61.987 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -646.975596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.975596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.975596 (E_RNA) where: Base-Base interactions energy: -443.217 where: short stacking energy: -206.749 Base-Backbone interact. energy: 2.553 local terms energy: -206.311780 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -30.506 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: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -552.983020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.983020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.983020 (E_RNA) where: Base-Base interactions energy: -366.900 where: short stacking energy: -166.276 Base-Backbone interact. energy: -2.680 local terms energy: -183.402880 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -32.618 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -445.835536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.835536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.835536 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -123.174 Base-Backbone interact. energy: 0.860 local terms energy: -155.643160 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -415.554126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.554126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.554126 (E_RNA) where: Base-Base interactions energy: -247.695 where: short stacking energy: -113.549 Base-Backbone interact. energy: 1.476 local terms energy: -169.334665 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -351.852040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.852040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.852040 (E_RNA) where: Base-Base interactions energy: -210.780 where: short stacking energy: -110.232 Base-Backbone interact. energy: -2.038 local terms energy: -139.033761 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -342.837376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.837376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.837376 (E_RNA) where: Base-Base interactions energy: -217.892 where: short stacking energy: -119.153 Base-Backbone interact. energy: -0.562 local terms energy: -124.383429 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -725.516247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.516247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.516247 (E_RNA) where: Base-Base interactions energy: -506.779 where: short stacking energy: -214.965 Base-Backbone interact. energy: -1.746 local terms energy: -216.991159 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -29.907 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: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -688.173505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.173505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.173505 (E_RNA) where: Base-Base interactions energy: -479.306 where: short stacking energy: -195.914 Base-Backbone interact. energy: -1.336 local terms energy: -207.531613 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -55.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -653.577825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.577825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.577825 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -205.293 Base-Backbone interact. energy: -0.760 local terms energy: -214.524238 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -666.950723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.950723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.950723 (E_RNA) where: Base-Base interactions energy: -450.416 where: short stacking energy: -195.538 Base-Backbone interact. energy: -0.104 local terms energy: -216.430544 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -60.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -607.701300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701300 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -183.553 Base-Backbone interact. energy: -0.170 local terms energy: -210.504803 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -579.075423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.075423 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -171.718 Base-Backbone interact. energy: -1.214 local terms energy: -180.640632 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -426.076341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.076341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.076341 (E_RNA) where: Base-Base interactions energy: -262.393 where: short stacking energy: -105.751 Base-Backbone interact. energy: 0.578 local terms energy: -164.261301 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -419.976352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.976352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.976352 (E_RNA) where: Base-Base interactions energy: -267.553 where: short stacking energy: -133.154 Base-Backbone interact. energy: 1.306 local terms energy: -153.729646 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -26.978 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: 424 Temperature: 1.300000 Total energy: -335.742565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.742565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.742565 (E_RNA) where: Base-Base interactions energy: -183.466 where: short stacking energy: -102.362 Base-Backbone interact. energy: -0.129 local terms energy: -152.148032 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -313.214091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.214091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.214091 (E_RNA) where: Base-Base interactions energy: -183.014 where: short stacking energy: -75.589 Base-Backbone interact. energy: -0.870 local terms energy: -129.329585 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: 2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -730.734570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.734570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.734570 (E_RNA) where: Base-Base interactions energy: -507.596 where: short stacking energy: -224.389 Base-Backbone interact. energy: 1.589 local terms energy: -224.727181 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -680.405558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.405558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.405558 (E_RNA) where: Base-Base interactions energy: -468.717 where: short stacking energy: -191.516 Base-Backbone interact. energy: -1.898 local terms energy: -209.790273 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -54.476 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: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -671.705562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.705562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.705562 (E_RNA) where: Base-Base interactions energy: -464.466 where: short stacking energy: -226.701 Base-Backbone interact. energy: -0.706 local terms energy: -206.533558 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -71.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -654.647261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.647261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.647261 (E_RNA) where: Base-Base interactions energy: -455.680 where: short stacking energy: -200.699 Base-Backbone interact. energy: -1.932 local terms energy: -197.034886 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -22.753 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: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -617.631677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.631677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.631677 (E_RNA) where: Base-Base interactions energy: -406.642 where: short stacking energy: -186.619 Base-Backbone interact. energy: -1.157 local terms energy: -209.833020 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -57.379 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -532.915525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.915525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915525 (E_RNA) where: Base-Base interactions energy: -336.726 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.325 local terms energy: -195.864147 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -47.939 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -459.154431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.154431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.154431 (E_RNA) where: Base-Base interactions energy: -306.923 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.018 local terms energy: -152.214086 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -410.259008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.259008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.259008 (E_RNA) where: Base-Base interactions energy: -249.693 where: short stacking energy: -114.026 Base-Backbone interact. energy: 0.356 local terms energy: -160.922056 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -368.606410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.606410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.606410 (E_RNA) where: Base-Base interactions energy: -233.553 where: short stacking energy: -114.140 Base-Backbone interact. energy: -0.572 local terms energy: -134.481684 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -276.497532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.497532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.497532 (E_RNA) where: Base-Base interactions energy: -156.095 where: short stacking energy: -70.679 Base-Backbone interact. energy: -1.278 local terms energy: -119.124201 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -18.848 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -739.482300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.482300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.482300 (E_RNA) where: Base-Base interactions energy: -527.963 where: short stacking energy: -220.497 Base-Backbone interact. energy: -1.148 local terms energy: -210.371142 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -59.108 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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -696.271118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.271118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.271118 (E_RNA) where: Base-Base interactions energy: -477.053 where: short stacking energy: -205.821 Base-Backbone interact. energy: -1.499 local terms energy: -217.719566 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -58.386 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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -655.100407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.100407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.100407 (E_RNA) where: Base-Base interactions energy: -446.233 where: short stacking energy: -204.954 Base-Backbone interact. energy: 1.155 local terms energy: -210.022621 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -60.825 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -655.927727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.927727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.927727 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -200.894 Base-Backbone interact. energy: -1.462 local terms energy: -223.846174 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -61.429 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: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -631.934589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.934589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.934589 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -200.522 Base-Backbone interact. energy: 0.739 local terms energy: -201.027152 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -476.262370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.262370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.262370 (E_RNA) where: Base-Base interactions energy: -314.533 where: short stacking energy: -130.427 Base-Backbone interact. energy: -0.780 local terms energy: -160.949268 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -37.228 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: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -455.027184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.027184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.027184 (E_RNA) where: Base-Base interactions energy: -310.380 where: short stacking energy: -129.106 Base-Backbone interact. energy: -1.959 local terms energy: -142.687876 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -440.436174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.436174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.436174 (E_RNA) where: Base-Base interactions energy: -270.486 where: short stacking energy: -150.625 Base-Backbone interact. energy: 0.351 local terms energy: -170.301175 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -341.573642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.573642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.573642 (E_RNA) where: Base-Base interactions energy: -196.317 where: short stacking energy: -88.179 Base-Backbone interact. energy: 4.946 local terms energy: -150.203198 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -295.854905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.854905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.854905 (E_RNA) where: Base-Base interactions energy: -157.911 where: short stacking energy: -77.025 Base-Backbone interact. energy: -0.119 local terms energy: -137.824336 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -746.071442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.071442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.071442 (E_RNA) where: Base-Base interactions energy: -523.576 where: short stacking energy: -223.136 Base-Backbone interact. energy: -2.056 local terms energy: -220.440118 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -59.969 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -697.860712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.860712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.860712 (E_RNA) where: Base-Base interactions energy: -476.271 where: short stacking energy: -195.662 Base-Backbone interact. energy: -1.464 local terms energy: -220.125103 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -30.873 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -650.502593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.502593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.502593 (E_RNA) where: Base-Base interactions energy: -456.435 where: short stacking energy: -202.074 Base-Backbone interact. energy: -0.405 local terms energy: -193.663238 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -660.132450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.132450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.132450 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -203.403 Base-Backbone interact. energy: -0.932 local terms energy: -223.457185 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -58.706 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -635.759507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.759507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.759507 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -198.369 Base-Backbone interact. energy: -0.499 local terms energy: -211.882175 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -62.375 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -516.304046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.304046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.304046 (E_RNA) where: Base-Base interactions energy: -356.962 where: short stacking energy: -162.313 Base-Backbone interact. energy: 0.899 local terms energy: -160.240783 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.145 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: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -478.719631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.719631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.719631 (E_RNA) where: Base-Base interactions energy: -321.389 where: short stacking energy: -142.175 Base-Backbone interact. energy: -1.930 local terms energy: -155.401097 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -365.501950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.501950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.501950 (E_RNA) where: Base-Base interactions energy: -213.126 where: short stacking energy: -96.789 Base-Backbone interact. energy: -1.265 local terms energy: -151.110427 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -11.196 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: 427 Temperature: 1.300000 Total energy: -407.518726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.518726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.518726 (E_RNA) where: Base-Base interactions energy: -246.548 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.463 local terms energy: -160.507683 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -303.048180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.048180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.048180 (E_RNA) where: Base-Base interactions energy: -181.672 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.668 local terms energy: -120.708456 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: 0.721 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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -737.479440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.479440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.479440 (E_RNA) where: Base-Base interactions energy: -510.069 where: short stacking energy: -219.628 Base-Backbone interact. energy: 0.282 local terms energy: -227.692385 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -61.772 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -689.485623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.485623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.485623 (E_RNA) where: Base-Base interactions energy: -487.292 where: short stacking energy: -196.924 Base-Backbone interact. energy: -1.555 local terms energy: -200.638448 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -656.531861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.531861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.531861 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -195.414 Base-Backbone interact. energy: -0.279 local terms energy: -224.325965 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -65.194 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -650.138008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.138008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.138008 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -205.962 Base-Backbone interact. energy: -0.997 local terms energy: -207.902632 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -62.275 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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -630.553028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.553028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.553028 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -194.010 Base-Backbone interact. energy: -0.009 local terms energy: -206.032546 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -522.330649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.330649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.330649 (E_RNA) where: Base-Base interactions energy: -355.404 where: short stacking energy: -122.673 Base-Backbone interact. energy: 1.355 local terms energy: -168.281296 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -35.343 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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -483.668690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.668690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.668690 (E_RNA) where: Base-Base interactions energy: -296.350 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.392 local terms energy: -186.926530 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -375.097866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.097866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.097866 (E_RNA) where: Base-Base interactions energy: -239.620 where: short stacking energy: -119.151 Base-Backbone interact. energy: 0.965 local terms energy: -136.443401 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -315.395771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.395771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.395771 (E_RNA) where: Base-Base interactions energy: -176.846 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.815 local terms energy: -137.734499 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -375.698958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.698958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.698958 (E_RNA) where: Base-Base interactions energy: -232.107 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.834 local terms energy: -142.757502 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -746.174462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.174462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.174462 (E_RNA) where: Base-Base interactions energy: -517.582 where: short stacking energy: -228.175 Base-Backbone interact. energy: 0.260 local terms energy: -228.852891 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -34.065 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: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -682.229961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.229961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.229961 (E_RNA) where: Base-Base interactions energy: -467.895 where: short stacking energy: -215.221 Base-Backbone interact. energy: -0.134 local terms energy: -214.200653 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -66.880 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -670.229901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.229901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.229901 (E_RNA) where: Base-Base interactions energy: -469.120 where: short stacking energy: -189.895 Base-Backbone interact. energy: -0.792 local terms energy: -200.317275 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -636.576885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.576885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.576885 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -177.251 Base-Backbone interact. energy: -0.133 local terms energy: -214.746375 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -655.098748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.098748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.098748 (E_RNA) where: Base-Base interactions energy: -452.750 where: short stacking energy: -204.024 Base-Backbone interact. energy: -0.474 local terms energy: -201.874964 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -66.447 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -580.514718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514718 (E_RNA) where: Base-Base interactions energy: -389.190 where: short stacking energy: -172.235 Base-Backbone interact. energy: 0.031 local terms energy: -191.355419 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.309 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -488.612745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.612745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.612745 (E_RNA) where: Base-Base interactions energy: -313.946 where: short stacking energy: -154.442 Base-Backbone interact. energy: -1.498 local terms energy: -173.168261 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -334.638527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.638527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.638527 (E_RNA) where: Base-Base interactions energy: -186.920 where: short stacking energy: -96.107 Base-Backbone interact. energy: -1.302 local terms energy: -146.416515 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -14.706 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -353.023905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.023905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.023905 (E_RNA) where: Base-Base interactions energy: -207.906 where: short stacking energy: -102.891 Base-Backbone interact. energy: -0.550 local terms energy: -144.567778 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -345.634331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.634331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.634331 (E_RNA) where: Base-Base interactions energy: -208.730 where: short stacking energy: -102.949 Base-Backbone interact. energy: 2.287 local terms energy: -139.191635 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -15.752 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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -739.368855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.368855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.368855 (E_RNA) where: Base-Base interactions energy: -517.488 where: short stacking energy: -224.565 Base-Backbone interact. energy: 1.656 local terms energy: -223.536802 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -62.030 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: 430 Temperature: 0.950000 Total energy: -689.796742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.796742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.796742 (E_RNA) where: Base-Base interactions energy: -465.675 where: short stacking energy: -219.232 Base-Backbone interact. energy: -0.524 local terms energy: -223.598003 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -72.056 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -675.254634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.254634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.254634 (E_RNA) where: Base-Base interactions energy: -474.227 where: short stacking energy: -196.155 Base-Backbone interact. energy: -0.246 local terms energy: -200.782253 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -656.708005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.708005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.708005 (E_RNA) where: Base-Base interactions energy: -449.150 where: short stacking energy: -207.646 Base-Backbone interact. energy: 2.018 local terms energy: -209.575820 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -58.067 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -623.891524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.891524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.891524 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -189.491 Base-Backbone interact. energy: -1.163 local terms energy: -197.932317 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -59.369 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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -505.298816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.298816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.298816 (E_RNA) where: Base-Base interactions energy: -340.039 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.442 local terms energy: -164.817413 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -483.300831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.300831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.300831 (E_RNA) where: Base-Base interactions energy: -321.125 where: short stacking energy: -136.241 Base-Backbone interact. energy: -1.030 local terms energy: -161.146140 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -30.545 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: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -347.332711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.332711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.332711 (E_RNA) where: Base-Base interactions energy: -213.536 where: short stacking energy: -106.589 Base-Backbone interact. energy: -1.216 local terms energy: -132.580725 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -400.867941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.867941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.867941 (E_RNA) where: Base-Base interactions energy: -243.962 where: short stacking energy: -120.820 Base-Backbone interact. energy: 1.007 local terms energy: -157.912814 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -332.576047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.576047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.576047 (E_RNA) where: Base-Base interactions energy: -189.861 where: short stacking energy: -84.239 Base-Backbone interact. energy: -1.097 local terms energy: -141.617822 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -11.831 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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -732.541838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.541838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.541838 (E_RNA) where: Base-Base interactions energy: -506.498 where: short stacking energy: -225.382 Base-Backbone interact. energy: 1.090 local terms energy: -227.133763 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -693.567001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.567001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.567001 (E_RNA) where: Base-Base interactions energy: -486.695 where: short stacking energy: -194.143 Base-Backbone interact. energy: 0.908 local terms energy: -207.779449 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -681.055327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.055327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.055327 (E_RNA) where: Base-Base interactions energy: -465.350 where: short stacking energy: -214.267 Base-Backbone interact. energy: -0.066 local terms energy: -215.638713 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -639.286500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.286500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.286500 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -184.661 Base-Backbone interact. energy: -0.746 local terms energy: -214.256877 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -63.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -638.551762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.551762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.551762 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -184.863 Base-Backbone interact. energy: -0.357 local terms energy: -212.531343 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -541.421690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.421690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.421690 (E_RNA) where: Base-Base interactions energy: -359.195 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.835 local terms energy: -181.391701 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -478.081838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.081838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081838 (E_RNA) where: Base-Base interactions energy: -318.353 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.051 local terms energy: -159.678172 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -399.670162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.670162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.670162 (E_RNA) where: Base-Base interactions energy: -229.453 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.102 local terms energy: -170.115973 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -380.995114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.995114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.995114 (E_RNA) where: Base-Base interactions energy: -227.842 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.734 local terms energy: -152.418436 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -361.410204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.410204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.410204 (E_RNA) where: Base-Base interactions energy: -215.065 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.049 local terms energy: -146.296803 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -15.399 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -754.226797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.226797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.226797 (E_RNA) where: Base-Base interactions energy: -522.200 where: short stacking energy: -229.317 Base-Backbone interact. energy: 0.885 local terms energy: -232.912142 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -695.655976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.655976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.655976 (E_RNA) where: Base-Base interactions energy: -474.490 where: short stacking energy: -205.692 Base-Backbone interact. energy: -1.172 local terms energy: -219.993834 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -654.715808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.715808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.715808 (E_RNA) where: Base-Base interactions energy: -447.657 where: short stacking energy: -200.964 Base-Backbone interact. energy: -0.077 local terms energy: -206.981534 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -682.703175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.703175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.703175 (E_RNA) where: Base-Base interactions energy: -452.281 where: short stacking energy: -211.564 Base-Backbone interact. energy: -0.097 local terms energy: -230.325542 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -635.768768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.768768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.768768 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -189.160 Base-Backbone interact. energy: 0.124 local terms energy: -215.712552 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -54.890 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -544.598214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.598214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598214 (E_RNA) where: Base-Base interactions energy: -362.786 where: short stacking energy: -168.465 Base-Backbone interact. energy: 4.001 local terms energy: -185.813571 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -40.449 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: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -465.716908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.716908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.716908 (E_RNA) where: Base-Base interactions energy: -296.392 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.284 local terms energy: -169.040972 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -426.888150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.888150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.888150 (E_RNA) where: Base-Base interactions energy: -266.625 where: short stacking energy: -135.358 Base-Backbone interact. energy: -1.099 local terms energy: -159.164788 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -400.563254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.563254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.563254 (E_RNA) where: Base-Base interactions energy: -240.117 where: short stacking energy: -112.570 Base-Backbone interact. energy: 1.364 local terms energy: -161.810412 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -333.077138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.077138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.077138 (E_RNA) where: Base-Base interactions energy: -190.968 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.150 local terms energy: -141.959237 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -727.101816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.101816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.101816 (E_RNA) where: Base-Base interactions energy: -507.085 where: short stacking energy: -226.829 Base-Backbone interact. energy: 0.269 local terms energy: -220.285547 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -60.128 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -673.901962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.901962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.901962 (E_RNA) where: Base-Base interactions energy: -459.160 where: short stacking energy: -189.838 Base-Backbone interact. energy: -1.659 local terms energy: -213.083164 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -60.642 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -667.709674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.709674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.709674 (E_RNA) where: Base-Base interactions energy: -449.467 where: short stacking energy: -198.584 Base-Backbone interact. energy: -0.030 local terms energy: -218.212072 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -665.450116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.450116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.450116 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -211.120 Base-Backbone interact. energy: 0.719 local terms energy: -222.237659 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -629.375750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.375750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.375750 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -178.440 Base-Backbone interact. energy: 0.257 local terms energy: -209.853369 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -521.550815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.550815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.550815 (E_RNA) where: Base-Base interactions energy: -334.566 where: short stacking energy: -139.332 Base-Backbone interact. energy: -1.285 local terms energy: -185.699328 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -33.184 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -550.355653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.355653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355653 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -168.091 Base-Backbone interact. energy: 1.566 local terms energy: -181.610534 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -435.140695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.140695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.140695 (E_RNA) where: Base-Base interactions energy: -284.152 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.694 local terms energy: -150.295342 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -346.354016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.354016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.354016 (E_RNA) where: Base-Base interactions energy: -207.883 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.760 local terms energy: -137.710809 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -373.655391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.655391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.655391 (E_RNA) where: Base-Base interactions energy: -245.084 where: short stacking energy: -108.112 Base-Backbone interact. energy: 1.760 local terms energy: -130.331871 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -749.672148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.672148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.672148 (E_RNA) where: Base-Base interactions energy: -513.247 where: short stacking energy: -220.337 Base-Backbone interact. energy: 1.371 local terms energy: -237.796072 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -61.629 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -682.304150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.304150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.304150 (E_RNA) where: Base-Base interactions energy: -469.550 where: short stacking energy: -200.679 Base-Backbone interact. energy: 0.788 local terms energy: -213.541861 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -55.938 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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -662.083581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.083581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.083581 (E_RNA) where: Base-Base interactions energy: -446.101 where: short stacking energy: -206.859 Base-Backbone interact. energy: -0.292 local terms energy: -215.690706 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -664.172487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.172487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.172487 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -202.060 Base-Backbone interact. energy: -0.025 local terms energy: -231.794002 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -68.827 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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -617.193427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.193427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.193427 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -180.246 Base-Backbone interact. energy: -0.152 local terms energy: -194.653711 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -524.548050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.548050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.548050 (E_RNA) where: Base-Base interactions energy: -348.210 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.628 local terms energy: -175.709894 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -568.078956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.078956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.078956 (E_RNA) where: Base-Base interactions energy: -373.739 where: short stacking energy: -173.333 Base-Backbone interact. energy: 2.030 local terms energy: -196.369883 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -430.125988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.125988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.125988 (E_RNA) where: Base-Base interactions energy: -270.259 where: short stacking energy: -138.240 Base-Backbone interact. energy: 2.501 local terms energy: -162.368031 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -30.191 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: 434 Temperature: 1.300000 Total energy: -379.293338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.293338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.293338 (E_RNA) where: Base-Base interactions energy: -232.537 where: short stacking energy: -116.682 Base-Backbone interact. energy: -1.849 local terms energy: -144.907059 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -19.506 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -334.306756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.306756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.306756 (E_RNA) where: Base-Base interactions energy: -179.284 where: short stacking energy: -93.606 Base-Backbone interact. energy: -0.523 local terms energy: -154.499973 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -744.266682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.266682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.266682 (E_RNA) where: Base-Base interactions energy: -515.243 where: short stacking energy: -212.999 Base-Backbone interact. energy: 1.171 local terms energy: -230.194718 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -61.179 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -691.010870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.010870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.010870 (E_RNA) where: Base-Base interactions energy: -481.054 where: short stacking energy: -190.637 Base-Backbone interact. energy: -1.794 local terms energy: -208.162675 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -666.557221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.557221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.557221 (E_RNA) where: Base-Base interactions energy: -456.471 where: short stacking energy: -207.412 Base-Backbone interact. energy: -0.049 local terms energy: -210.037858 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -668.082148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.082148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.082148 (E_RNA) where: Base-Base interactions energy: -449.566 where: short stacking energy: -210.184 Base-Backbone interact. energy: -0.064 local terms energy: -218.451343 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -656.826085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.826085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.826085 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -197.900 Base-Backbone interact. energy: -0.001 local terms energy: -222.153166 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -63.585 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -588.620762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620762 (E_RNA) where: Base-Base interactions energy: -386.277 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.910 local terms energy: -201.433387 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -512.052710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.052710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.052710 (E_RNA) where: Base-Base interactions energy: -336.063 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.720 local terms energy: -175.269190 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -45.134 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: 435 Temperature: 1.250000 Total energy: -422.535597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.535597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.535597 (E_RNA) where: Base-Base interactions energy: -259.057 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.321 local terms energy: -163.157541 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -360.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.338561 (E_RNA) where: Base-Base interactions energy: -206.794 where: short stacking energy: -104.343 Base-Backbone interact. energy: -0.172 local terms energy: -153.373184 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -20.554 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -326.290911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.290911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.290911 (E_RNA) where: Base-Base interactions energy: -189.793 where: short stacking energy: -99.504 Base-Backbone interact. energy: 1.119 local terms energy: -137.616883 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -12.093 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -730.336725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.336725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.336725 (E_RNA) where: Base-Base interactions energy: -510.179 where: short stacking energy: -220.116 Base-Backbone interact. energy: 0.802 local terms energy: -220.960004 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -693.209134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.209134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.209134 (E_RNA) where: Base-Base interactions energy: -490.634 where: short stacking energy: -193.918 Base-Backbone interact. energy: -0.607 local terms energy: -201.968795 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -29.467 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: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -661.947600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.947600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.947600 (E_RNA) where: Base-Base interactions energy: -448.592 where: short stacking energy: -196.526 Base-Backbone interact. energy: -1.230 local terms energy: -212.125251 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -58.433 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -634.950113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.950113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.950113 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -198.130 Base-Backbone interact. energy: -0.965 local terms energy: -202.235472 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -646.065712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.065712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.065712 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -197.834 Base-Backbone interact. energy: -0.214 local terms energy: -210.552564 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -574.528732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.528732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.528732 (E_RNA) where: Base-Base interactions energy: -374.426 where: short stacking energy: -184.726 Base-Backbone interact. energy: -0.308 local terms energy: -199.794582 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -444.517933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.517933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.517933 (E_RNA) where: Base-Base interactions energy: -285.201 where: short stacking energy: -144.035 Base-Backbone interact. energy: -1.151 local terms energy: -158.165438 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -26.754 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: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -459.757473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.757473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.757473 (E_RNA) where: Base-Base interactions energy: -298.141 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.082 local terms energy: -161.534905 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -352.057433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.057433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.057433 (E_RNA) where: Base-Base interactions energy: -225.748 where: short stacking energy: -101.018 Base-Backbone interact. energy: 2.752 local terms energy: -129.061139 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -9.541 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: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -320.765292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.765292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.765292 (E_RNA) where: Base-Base interactions energy: -191.911 where: short stacking energy: -90.630 Base-Backbone interact. energy: 0.303 local terms energy: -129.157410 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -743.592259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.592259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.592259 (E_RNA) where: Base-Base interactions energy: -522.365 where: short stacking energy: -220.521 Base-Backbone interact. energy: 0.693 local terms energy: -221.920169 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -670.390221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.390221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.390221 (E_RNA) where: Base-Base interactions energy: -455.704 where: short stacking energy: -201.184 Base-Backbone interact. energy: -0.339 local terms energy: -214.347186 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -665.048097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.048097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.048097 (E_RNA) where: Base-Base interactions energy: -465.880 where: short stacking energy: -187.659 Base-Backbone interact. energy: 1.574 local terms energy: -200.742253 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -666.448384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.448384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.448384 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -198.756 Base-Backbone interact. energy: -0.470 local terms energy: -218.527475 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -623.296933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.296933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.296933 (E_RNA) where: Base-Base interactions energy: -421.733 where: short stacking energy: -192.269 Base-Backbone interact. energy: -0.170 local terms energy: -201.393366 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -536.190061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.190061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.190061 (E_RNA) where: Base-Base interactions energy: -353.853 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.924 local terms energy: -181.413439 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -25.187 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -456.493823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.493823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.493823 (E_RNA) where: Base-Base interactions energy: -286.849 where: short stacking energy: -142.373 Base-Backbone interact. energy: 2.196 local terms energy: -171.840234 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -497.112272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.112272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.112272 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.824 local terms energy: -173.446567 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -354.039212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.039212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.039212 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -106.125 Base-Backbone interact. energy: -0.500 local terms energy: -147.279834 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.545 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: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -333.869788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.869788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.869788 (E_RNA) where: Base-Base interactions energy: -194.927 where: short stacking energy: -83.362 Base-Backbone interact. energy: -0.192 local terms energy: -138.750915 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -735.371332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.371332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.371332 (E_RNA) where: Base-Base interactions energy: -502.068 where: short stacking energy: -219.037 Base-Backbone interact. energy: -0.272 local terms energy: -233.031417 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -665.636288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.636288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.636288 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -190.873 Base-Backbone interact. energy: -0.205 local terms energy: -215.872429 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -50.980 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: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -668.909949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.909949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.909949 (E_RNA) where: Base-Base interactions energy: -453.948 where: short stacking energy: -209.602 Base-Backbone interact. energy: -1.615 local terms energy: -213.347491 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -654.672818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.672818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.672818 (E_RNA) where: Base-Base interactions energy: -468.837 where: short stacking energy: -187.221 Base-Backbone interact. energy: -1.334 local terms energy: -184.500841 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -24.911 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: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -604.633091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.633091 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -199.118 Base-Backbone interact. energy: -0.149 local terms energy: -185.671365 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -55.646 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -560.105570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105570 (E_RNA) where: Base-Base interactions energy: -380.918 where: short stacking energy: -173.620 Base-Backbone interact. energy: 0.925 local terms energy: -180.112879 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -46.648 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: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -502.425345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.425345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.425345 (E_RNA) where: Base-Base interactions energy: -334.012 where: short stacking energy: -159.823 Base-Backbone interact. energy: 2.236 local terms energy: -170.649195 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -453.150142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.150142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.150142 (E_RNA) where: Base-Base interactions energy: -286.662 where: short stacking energy: -150.711 Base-Backbone interact. energy: -1.144 local terms energy: -165.343856 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -357.173226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.173226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.173226 (E_RNA) where: Base-Base interactions energy: -207.356 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.453 local terms energy: -149.365103 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -331.730229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.730229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.730229 (E_RNA) where: Base-Base interactions energy: -204.602 where: short stacking energy: -85.321 Base-Backbone interact. energy: -0.484 local terms energy: -126.644397 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -6.084 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -735.641278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.641278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.641278 (E_RNA) where: Base-Base interactions energy: -510.452 where: short stacking energy: -220.203 Base-Backbone interact. energy: -1.840 local terms energy: -223.349261 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -60.763 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: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -691.729624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.729624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.729624 (E_RNA) where: Base-Base interactions energy: -463.147 where: short stacking energy: -223.082 Base-Backbone interact. energy: -0.128 local terms energy: -228.455174 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -64.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -664.100774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.100774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.100774 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -207.781 Base-Backbone interact. energy: 0.042 local terms energy: -221.910714 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -56.972 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: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -650.312175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.312175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.312175 (E_RNA) where: Base-Base interactions energy: -458.898 where: short stacking energy: -185.789 Base-Backbone interact. energy: -0.578 local terms energy: -190.835849 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -25.859 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -614.914177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.914177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.914177 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -185.163 Base-Backbone interact. energy: -0.156 local terms energy: -205.896608 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -23.475 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -538.973915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.973915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.973915 (E_RNA) where: Base-Base interactions energy: -349.045 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.203 local terms energy: -189.725839 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -467.419971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.419971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.419971 (E_RNA) where: Base-Base interactions energy: -316.897 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.760 local terms energy: -149.763602 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -408.191137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.191137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.191137 (E_RNA) where: Base-Base interactions energy: -250.351 where: short stacking energy: -117.425 Base-Backbone interact. energy: 1.443 local terms energy: -159.283088 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -22.331 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: 439 Temperature: 1.300000 Total energy: -369.318775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.318775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.318775 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -108.780 Base-Backbone interact. energy: -1.935 local terms energy: -151.639376 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -326.363267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.363267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.363267 (E_RNA) where: Base-Base interactions energy: -194.295 where: short stacking energy: -89.671 Base-Backbone interact. energy: -0.915 local terms energy: -131.153417 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -727.552145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.552145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.552145 (E_RNA) where: Base-Base interactions energy: -509.047 where: short stacking energy: -213.262 Base-Backbone interact. energy: -1.048 local terms energy: -217.457219 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -685.338310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.338310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.338310 (E_RNA) where: Base-Base interactions energy: -461.745 where: short stacking energy: -220.056 Base-Backbone interact. energy: -0.216 local terms energy: -223.377272 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -662.733164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.733164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.733164 (E_RNA) where: Base-Base interactions energy: -454.059 where: short stacking energy: -217.887 Base-Backbone interact. energy: -0.806 local terms energy: -207.868345 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -24.527 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: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -659.444831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.444831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.444831 (E_RNA) where: Base-Base interactions energy: -451.619 where: short stacking energy: -170.498 Base-Backbone interact. energy: -1.067 local terms energy: -206.759199 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -667.698023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.698023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.698023 (E_RNA) where: Base-Base interactions energy: -449.304 where: short stacking energy: -208.323 Base-Backbone interact. energy: 0.246 local terms energy: -218.639771 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -64.026 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -555.580037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580037 (E_RNA) where: Base-Base interactions energy: -383.429 where: short stacking energy: -168.667 Base-Backbone interact. energy: 0.907 local terms energy: -173.058373 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -46.045 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -471.140211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.140211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.140211 (E_RNA) where: Base-Base interactions energy: -296.070 where: short stacking energy: -122.733 Base-Backbone interact. energy: -1.747 local terms energy: -173.323425 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -395.242759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.242759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.242759 (E_RNA) where: Base-Base interactions energy: -252.936 where: short stacking energy: -117.313 Base-Backbone interact. energy: 0.765 local terms energy: -143.071813 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -371.749164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.749164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.749164 (E_RNA) where: Base-Base interactions energy: -252.564 where: short stacking energy: -130.561 Base-Backbone interact. energy: -0.840 local terms energy: -118.344910 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -325.794780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.794780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.794780 (E_RNA) where: Base-Base interactions energy: -193.482 where: short stacking energy: -83.834 Base-Backbone interact. energy: -0.175 local terms energy: -132.137127 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -17.440 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: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -734.280349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.280349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.280349 (E_RNA) where: Base-Base interactions energy: -499.908 where: short stacking energy: -218.429 Base-Backbone interact. energy: -0.629 local terms energy: -233.743908 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -67.835 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -676.636258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.636258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.636258 (E_RNA) where: Base-Base interactions energy: -453.104 where: short stacking energy: -218.627 Base-Backbone interact. energy: -0.050 local terms energy: -223.481702 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -30.418 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -671.259808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.259808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.259808 (E_RNA) where: Base-Base interactions energy: -468.537 where: short stacking energy: -202.823 Base-Backbone interact. energy: 0.669 local terms energy: -203.391408 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -642.886002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.886002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.886002 (E_RNA) where: Base-Base interactions energy: -435.168 where: short stacking energy: -193.556 Base-Backbone interact. energy: -0.142 local terms energy: -207.575847 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -29.584 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: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -652.524944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.524944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.524944 (E_RNA) where: Base-Base interactions energy: -463.276 where: short stacking energy: -184.299 Base-Backbone interact. energy: -0.898 local terms energy: -188.350804 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -49.482 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -552.354199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.354199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354199 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.251 local terms energy: -188.874815 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -46.611 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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -458.589454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.589454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.589454 (E_RNA) where: Base-Base interactions energy: -290.484 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.238 local terms energy: -167.868107 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -415.213009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.213009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.213009 (E_RNA) where: Base-Base interactions energy: -261.073 where: short stacking energy: -109.340 Base-Backbone interact. energy: -0.036 local terms energy: -154.104544 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -19.951 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -390.196457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.196457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.196457 (E_RNA) where: Base-Base interactions energy: -250.596 where: short stacking energy: -122.569 Base-Backbone interact. energy: -0.804 local terms energy: -138.796146 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -355.883877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.883877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.883877 (E_RNA) where: Base-Base interactions energy: -211.736 where: short stacking energy: -90.357 Base-Backbone interact. energy: -1.482 local terms energy: -142.666266 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -17.487 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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -722.865277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.865277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.865277 (E_RNA) where: Base-Base interactions energy: -500.337 where: short stacking energy: -217.984 Base-Backbone interact. energy: -0.535 local terms energy: -221.993291 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -30.142 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -675.896591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.896591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.896591 (E_RNA) where: Base-Base interactions energy: -446.621 where: short stacking energy: -209.354 Base-Backbone interact. energy: -0.995 local terms energy: -228.281376 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -67.089 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -661.551950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.551950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.551950 (E_RNA) where: Base-Base interactions energy: -460.021 where: short stacking energy: -218.438 Base-Backbone interact. energy: -0.915 local terms energy: -200.616724 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -648.352108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.352108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.352108 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -193.360 Base-Backbone interact. energy: -0.006 local terms energy: -220.923806 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -61.451 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: 442 Temperature: 1.100000 Total energy: -656.623806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.623806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.623806 (E_RNA) where: Base-Base interactions energy: -456.723 where: short stacking energy: -179.459 Base-Backbone interact. energy: -0.984 local terms energy: -198.916839 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -28.904 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -537.085090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.085090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.085090 (E_RNA) where: Base-Base interactions energy: -349.114 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.128 local terms energy: -187.842915 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -398.592784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.592784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.592784 (E_RNA) where: Base-Base interactions energy: -224.401 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.328 local terms energy: -173.863711 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -422.347575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.347575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.347575 (E_RNA) where: Base-Base interactions energy: -272.381 where: short stacking energy: -114.160 Base-Backbone interact. energy: -0.175 local terms energy: -149.791271 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -364.355533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.355533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.355533 (E_RNA) where: Base-Base interactions energy: -208.025 where: short stacking energy: -94.230 Base-Backbone interact. energy: 0.638 local terms energy: -156.968901 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -335.393629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.393629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.393629 (E_RNA) where: Base-Base interactions energy: -201.576 where: short stacking energy: -88.567 Base-Backbone interact. energy: -0.914 local terms energy: -132.903268 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -12.588 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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -716.950372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.950372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.950372 (E_RNA) where: Base-Base interactions energy: -496.677 where: short stacking energy: -223.165 Base-Backbone interact. energy: -2.068 local terms energy: -218.205535 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -59.675 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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -684.000902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.000902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.000902 (E_RNA) where: Base-Base interactions energy: -449.018 where: short stacking energy: -223.298 Base-Backbone interact. energy: -0.749 local terms energy: -234.233684 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -72.284 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -660.350295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.350295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.350295 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -207.846 Base-Backbone interact. energy: -0.663 local terms energy: -217.892909 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -663.713868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.713868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.713868 (E_RNA) where: Base-Base interactions energy: -458.227 where: short stacking energy: -194.330 Base-Backbone interact. energy: -1.936 local terms energy: -203.550883 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -59.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -643.933803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.933803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.933803 (E_RNA) where: Base-Base interactions energy: -442.887 where: short stacking energy: -206.769 Base-Backbone interact. energy: -0.371 local terms energy: -200.676207 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -58.116 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: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -510.238727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.238727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.238727 (E_RNA) where: Base-Base interactions energy: -333.021 where: short stacking energy: -156.109 Base-Backbone interact. energy: 0.390 local terms energy: -177.607340 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -386.886422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.886422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.886422 (E_RNA) where: Base-Base interactions energy: -234.948 where: short stacking energy: -115.572 Base-Backbone interact. energy: 1.452 local terms energy: -153.390601 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -442.692147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.692147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.692147 (E_RNA) where: Base-Base interactions energy: -293.191 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.170 local terms energy: -149.331409 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -359.046710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.046710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.046710 (E_RNA) where: Base-Base interactions energy: -214.367 where: short stacking energy: -106.719 Base-Backbone interact. energy: 1.572 local terms energy: -146.251866 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -326.290668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.290668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.290668 (E_RNA) where: Base-Base interactions energy: -196.341 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.891 local terms energy: -129.058215 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -685.663532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.663532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.663532 (E_RNA) where: Base-Base interactions energy: -451.213 where: short stacking energy: -213.175 Base-Backbone interact. energy: -0.284 local terms energy: -234.167001 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -720.828292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.828292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.828292 (E_RNA) where: Base-Base interactions energy: -499.744 where: short stacking energy: -211.007 Base-Backbone interact. energy: -2.366 local terms energy: -218.718235 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -672.569756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.569756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.569756 (E_RNA) where: Base-Base interactions energy: -465.004 where: short stacking energy: -198.586 Base-Backbone interact. energy: -0.803 local terms energy: -206.763257 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -640.236697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.236697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.236697 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -183.457 Base-Backbone interact. energy: -0.451 local terms energy: -207.141054 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -56.045 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -647.862106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.862106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.862106 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -197.756 Base-Backbone interact. energy: -0.898 local terms energy: -211.314140 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -62.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -489.847920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.847920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.847920 (E_RNA) where: Base-Base interactions energy: -307.147 where: short stacking energy: -145.847 Base-Backbone interact. energy: 0.801 local terms energy: -183.502327 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -41.083 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: 444 Temperature: 1.200000 Total energy: -437.251955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.251955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.251955 (E_RNA) where: Base-Base interactions energy: -270.026 where: short stacking energy: -117.608 Base-Backbone interact. energy: -1.860 local terms energy: -165.366016 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -369.135266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.135266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.135266 (E_RNA) where: Base-Base interactions energy: -213.641 where: short stacking energy: -115.749 Base-Backbone interact. energy: -1.420 local terms energy: -154.074631 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -347.353140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.353140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.353140 (E_RNA) where: Base-Base interactions energy: -196.681 where: short stacking energy: -101.909 Base-Backbone interact. energy: 0.151 local terms energy: -150.823262 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -332.634975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.634975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.634975 (E_RNA) where: Base-Base interactions energy: -195.500 where: short stacking energy: -90.009 Base-Backbone interact. energy: 0.724 local terms energy: -137.858046 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -694.888262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.888262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.888262 (E_RNA) where: Base-Base interactions energy: -471.807 where: short stacking energy: -221.799 Base-Backbone interact. energy: -0.034 local terms energy: -223.046991 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -729.123059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.123059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.123059 (E_RNA) where: Base-Base interactions energy: -504.309 where: short stacking energy: -206.022 Base-Backbone interact. energy: -0.635 local terms energy: -224.179453 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -639.083196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.083196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.083196 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.432 local terms energy: -207.219627 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -673.052957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.052957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.052957 (E_RNA) where: Base-Base interactions energy: -463.822 where: short stacking energy: -222.301 Base-Backbone interact. energy: -0.411 local terms energy: -208.820185 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -70.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -653.015335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.015335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.015335 (E_RNA) where: Base-Base interactions energy: -457.409 where: short stacking energy: -196.242 Base-Backbone interact. energy: 0.343 local terms energy: -195.949358 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -508.996480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.996480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.996480 (E_RNA) where: Base-Base interactions energy: -338.536 where: short stacking energy: -180.472 Base-Backbone interact. energy: -0.867 local terms energy: -169.593471 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -41.306 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: 445 Temperature: 1.200000 Total energy: -463.991365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.991365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.991365 (E_RNA) where: Base-Base interactions energy: -297.186 where: short stacking energy: -133.114 Base-Backbone interact. energy: -1.532 local terms energy: -165.273134 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -342.288544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.288544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.288544 (E_RNA) where: Base-Base interactions energy: -202.573 where: short stacking energy: -104.979 Base-Backbone interact. energy: -0.320 local terms energy: -139.395391 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -8.758 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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -380.537181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.537181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.537181 (E_RNA) where: Base-Base interactions energy: -252.353 where: short stacking energy: -127.162 Base-Backbone interact. energy: 1.039 local terms energy: -129.223358 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -369.220084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.220084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.220084 (E_RNA) where: Base-Base interactions energy: -201.965 where: short stacking energy: -109.112 Base-Backbone interact. energy: -1.853 local terms energy: -165.401839 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -731.271212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.271212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.271212 (E_RNA) where: Base-Base interactions energy: -509.292 where: short stacking energy: -206.964 Base-Backbone interact. energy: -0.876 local terms energy: -221.103213 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -664.893980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.893980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.893980 (E_RNA) where: Base-Base interactions energy: -447.380 where: short stacking energy: -208.215 Base-Backbone interact. energy: -0.006 local terms energy: -217.508185 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -672.651653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.651653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.651653 (E_RNA) where: Base-Base interactions energy: -451.743 where: short stacking energy: -205.133 Base-Backbone interact. energy: -0.128 local terms energy: -220.779872 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -63.727 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: 446 Temperature: 1.050000 Total energy: -647.880099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.880099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.880099 (E_RNA) where: Base-Base interactions energy: -449.112 where: short stacking energy: -179.561 Base-Backbone interact. energy: -1.169 local terms energy: -197.598504 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -634.464991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.464991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.464991 (E_RNA) where: Base-Base interactions energy: -444.109 where: short stacking energy: -190.110 Base-Backbone interact. energy: -1.032 local terms energy: -189.324101 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -533.310473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.310473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.310473 (E_RNA) where: Base-Base interactions energy: -341.147 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.556 local terms energy: -191.607438 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -440.979738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.979738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.979738 (E_RNA) where: Base-Base interactions energy: -274.283 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.692 local terms energy: -166.004936 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -376.134119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.134119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.134119 (E_RNA) where: Base-Base interactions energy: -220.829 where: short stacking energy: -121.951 Base-Backbone interact. energy: 0.635 local terms energy: -155.940348 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -336.165002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.165002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.165002 (E_RNA) where: Base-Base interactions energy: -197.679 where: short stacking energy: -98.806 Base-Backbone interact. energy: -0.602 local terms energy: -137.883825 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -344.181954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.181954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.181954 (E_RNA) where: Base-Base interactions energy: -208.156 where: short stacking energy: -103.692 Base-Backbone interact. energy: 0.376 local terms energy: -136.401588 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -17.345 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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -732.208603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.208603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.208603 (E_RNA) where: Base-Base interactions energy: -500.302 where: short stacking energy: -221.086 Base-Backbone interact. energy: -2.356 local terms energy: -229.550050 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -61.572 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: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -694.386388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.386388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.386388 (E_RNA) where: Base-Base interactions energy: -472.952 where: short stacking energy: -218.728 Base-Backbone interact. energy: -0.112 local terms energy: -221.322576 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -71.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -655.556084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.556084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.556084 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -209.634 Base-Backbone interact. energy: -0.453 local terms energy: -220.359370 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -66.848 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: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -629.663870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.663870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.663870 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.594 local terms energy: -197.153452 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -636.917720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.917720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.917720 (E_RNA) where: Base-Base interactions energy: -442.138 where: short stacking energy: -189.982 Base-Backbone interact. energy: -0.153 local terms energy: -194.626560 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -549.986821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.986821 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -163.138 Base-Backbone interact. energy: -1.433 local terms energy: -181.361617 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -447.860206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.860206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.860206 (E_RNA) where: Base-Base interactions energy: -276.696 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.829 local terms energy: -170.334606 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -352.788514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.788514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.788514 (E_RNA) where: Base-Base interactions energy: -223.160 where: short stacking energy: -96.946 Base-Backbone interact. energy: 0.818 local terms energy: -130.446961 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -341.775227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.775227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.775227 (E_RNA) where: Base-Base interactions energy: -207.007 where: short stacking energy: -94.329 Base-Backbone interact. energy: 0.362 local terms energy: -135.130456 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -19.016 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: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -346.252861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.252861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.252861 (E_RNA) where: Base-Base interactions energy: -208.443 where: short stacking energy: -87.126 Base-Backbone interact. energy: 0.265 local terms energy: -138.075098 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -696.766766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.766766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.766766 (E_RNA) where: Base-Base interactions energy: -469.573 where: short stacking energy: -221.895 Base-Backbone interact. energy: 1.256 local terms energy: -228.449328 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -74.713 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: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -720.923604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.923604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.923604 (E_RNA) where: Base-Base interactions energy: -509.988 where: short stacking energy: -217.815 Base-Backbone interact. energy: -1.349 local terms energy: -209.586115 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -60.425 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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -675.138130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.138130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.138130 (E_RNA) where: Base-Base interactions energy: -450.327 where: short stacking energy: -214.197 Base-Backbone interact. energy: -0.283 local terms energy: -224.528293 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -658.683451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.683451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.683451 (E_RNA) where: Base-Base interactions energy: -447.034 where: short stacking energy: -188.204 Base-Backbone interact. energy: -0.679 local terms energy: -210.971261 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -52.525 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -625.889907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.889907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.889907 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -185.245 Base-Backbone interact. energy: 0.424 local terms energy: -199.454759 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -534.421105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.421105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.421105 (E_RNA) where: Base-Base interactions energy: -357.397 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.526 local terms energy: -176.497961 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -39.156 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -459.296818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.296818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.296818 (E_RNA) where: Base-Base interactions energy: -287.634 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.031 local terms energy: -171.631963 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -355.186415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.186415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.186415 (E_RNA) where: Base-Base interactions energy: -205.903 where: short stacking energy: -100.977 Base-Backbone interact. energy: -0.539 local terms energy: -148.743755 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -370.029660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.029660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.029660 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -117.646 Base-Backbone interact. energy: -0.535 local terms energy: -132.468585 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -329.915789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.915789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.915789 (E_RNA) where: Base-Base interactions energy: -192.148 where: short stacking energy: -91.700 Base-Backbone interact. energy: -0.617 local terms energy: -137.150381 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -13.094 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -709.927356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.927356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.927356 (E_RNA) where: Base-Base interactions energy: -470.108 where: short stacking energy: -226.088 Base-Backbone interact. energy: -0.898 local terms energy: -238.921432 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -73.526 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -724.480346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.480346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.480346 (E_RNA) where: Base-Base interactions energy: -507.676 where: short stacking energy: -214.513 Base-Backbone interact. energy: -1.282 local terms energy: -215.522142 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -55.898 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -688.213485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.213485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.213485 (E_RNA) where: Base-Base interactions energy: -469.374 where: short stacking energy: -213.407 Base-Backbone interact. energy: -0.233 local terms energy: -218.605683 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -67.086 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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -631.331942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.331942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.331942 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -180.554 Base-Backbone interact. energy: -1.195 local terms energy: -194.090299 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -644.830852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.830852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.830852 (E_RNA) where: Base-Base interactions energy: -439.887 where: short stacking energy: -198.759 Base-Backbone interact. energy: -0.456 local terms energy: -204.487775 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -54.115 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -587.028562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.028562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.028562 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -171.087 Base-Backbone interact. energy: 0.029 local terms energy: -189.695663 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -455.351955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.351955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.351955 (E_RNA) where: Base-Base interactions energy: -302.146 where: short stacking energy: -123.801 Base-Backbone interact. energy: 0.963 local terms energy: -154.169176 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -362.291629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.291629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.291629 (E_RNA) where: Base-Base interactions energy: -218.949 where: short stacking energy: -110.308 Base-Backbone interact. energy: -1.087 local terms energy: -142.255477 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -349.344620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.344620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.344620 (E_RNA) where: Base-Base interactions energy: -196.490 where: short stacking energy: -115.277 Base-Backbone interact. energy: -0.567 local terms energy: -152.287860 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -348.040341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.040341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.040341 (E_RNA) where: Base-Base interactions energy: -209.355 where: short stacking energy: -108.301 Base-Backbone interact. energy: -0.916 local terms energy: -137.768919 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -699.019246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.019246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.019246 (E_RNA) where: Base-Base interactions energy: -471.744 where: short stacking energy: -230.003 Base-Backbone interact. energy: -0.131 local terms energy: -227.144566 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -72.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -704.216875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.216875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.216875 (E_RNA) where: Base-Base interactions energy: -488.320 where: short stacking energy: -206.735 Base-Backbone interact. energy: -1.372 local terms energy: -214.525260 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -686.337287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.337287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.337287 (E_RNA) where: Base-Base interactions energy: -473.423 where: short stacking energy: -210.134 Base-Backbone interact. energy: -1.230 local terms energy: -211.683724 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -30.366 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: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -643.134231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.134231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.134231 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -185.530 Base-Backbone interact. energy: 0.180 local terms energy: -205.390457 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -610.826893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.826893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.826893 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -180.169 Base-Backbone interact. energy: -1.112 local terms energy: -201.869396 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -626.647361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.647361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.647361 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -191.115 Base-Backbone interact. energy: 0.187 local terms energy: -192.152133 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -55.713 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -462.412626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.412626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.412626 (E_RNA) where: Base-Base interactions energy: -307.413 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.673 local terms energy: -154.326755 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -371.494926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.494926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.494926 (E_RNA) where: Base-Base interactions energy: -223.049 where: short stacking energy: -126.949 Base-Backbone interact. energy: 0.767 local terms energy: -149.213076 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -351.163978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.163978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.163978 (E_RNA) where: Base-Base interactions energy: -211.210 where: short stacking energy: -112.630 Base-Backbone interact. energy: -0.534 local terms energy: -139.420175 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -20.739 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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -333.561313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.561313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.561313 (E_RNA) where: Base-Base interactions energy: -191.068 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.255 local terms energy: -142.238784 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -9.292 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: 451 Temperature: 0.900000 Total energy: -677.379191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.379191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.379191 (E_RNA) where: Base-Base interactions energy: -457.660 where: short stacking energy: -214.346 Base-Backbone interact. energy: -0.197 local terms energy: -219.522294 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -63.147 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -708.365074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.365074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.365074 (E_RNA) where: Base-Base interactions energy: -490.602 where: short stacking energy: -208.997 Base-Backbone interact. energy: -2.043 local terms energy: -215.719823 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -65.613 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: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -671.252488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.252488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.252488 (E_RNA) where: Base-Base interactions energy: -444.230 where: short stacking energy: -197.609 Base-Backbone interact. energy: -1.296 local terms energy: -225.726042 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -68.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -671.461278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.461278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.461278 (E_RNA) where: Base-Base interactions energy: -468.723 where: short stacking energy: -193.078 Base-Backbone interact. energy: 1.107 local terms energy: -203.845267 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -626.254823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.254823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.254823 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -195.378 Base-Backbone interact. energy: -0.179 local terms energy: -199.966605 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -59.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -606.845991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.845991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.845991 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -187.637 Base-Backbone interact. energy: -0.234 local terms energy: -193.342420 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -51.460 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: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -434.257654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.257654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.257654 (E_RNA) where: Base-Base interactions energy: -288.274 where: short stacking energy: -122.053 Base-Backbone interact. energy: -0.611 local terms energy: -145.372593 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -363.525568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.525568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.525568 (E_RNA) where: Base-Base interactions energy: -221.289 where: short stacking energy: -109.415 Base-Backbone interact. energy: -0.166 local terms energy: -142.071436 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -16.416 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -343.318388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.318388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.318388 (E_RNA) where: Base-Base interactions energy: -205.556 where: short stacking energy: -102.470 Base-Backbone interact. energy: 2.155 local terms energy: -139.917067 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -335.537495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.537495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.537495 (E_RNA) where: Base-Base interactions energy: -197.860 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.811 local terms energy: -136.867085 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -16.940 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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -738.937116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.937116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.937116 (E_RNA) where: Base-Base interactions energy: -513.007 where: short stacking energy: -225.122 Base-Backbone interact. energy: -3.457 local terms energy: -222.473087 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -704.265960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.265960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.265960 (E_RNA) where: Base-Base interactions energy: -494.445 where: short stacking energy: -228.713 Base-Backbone interact. energy: -0.451 local terms energy: -209.370022 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -660.225671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.225671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.225671 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -207.354 Base-Backbone interact. energy: -0.061 local terms energy: -232.598948 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -63.866 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: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -662.580094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.580094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.580094 (E_RNA) where: Base-Base interactions energy: -457.457 where: short stacking energy: -195.936 Base-Backbone interact. energy: -0.415 local terms energy: -204.708533 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -55.223 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -621.371486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.371486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.371486 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -192.837 Base-Backbone interact. energy: -1.404 local terms energy: -199.002452 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -572.314464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.314464 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.333 local terms energy: -188.362756 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -26.252 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -472.737058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.737058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.737058 (E_RNA) where: Base-Base interactions energy: -307.834 where: short stacking energy: -135.936 Base-Backbone interact. energy: -0.735 local terms energy: -164.167944 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -374.901182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.901182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.901182 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.433 local terms energy: -146.327797 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -330.932819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.932819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.932819 (E_RNA) where: Base-Base interactions energy: -184.007 where: short stacking energy: -101.307 Base-Backbone interact. energy: 5.290 local terms energy: -152.215770 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -319.702270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.702270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.702270 (E_RNA) where: Base-Base interactions energy: -193.857 where: short stacking energy: -90.469 Base-Backbone interact. energy: 2.488 local terms energy: -128.333982 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -741.442450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.442450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.442450 (E_RNA) where: Base-Base interactions energy: -518.022 where: short stacking energy: -227.322 Base-Backbone interact. energy: 0.143 local terms energy: -223.563516 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -696.235204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.235204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.235204 (E_RNA) where: Base-Base interactions energy: -474.515 where: short stacking energy: -216.240 Base-Backbone interact. energy: -0.396 local terms energy: -221.324628 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -73.434 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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -658.091217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.091217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.091217 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -209.928 Base-Backbone interact. energy: -0.060 local terms energy: -206.313795 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -643.619501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.619501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.619501 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -177.288 Base-Backbone interact. energy: -2.079 local terms energy: -204.037766 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -621.429043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.429043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.429043 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -189.416 Base-Backbone interact. energy: -0.075 local terms energy: -193.279361 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -578.593924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.593924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.593924 (E_RNA) where: Base-Base interactions energy: -393.154 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.602 local terms energy: -184.838154 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.434 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: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -462.056048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.056048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.056048 (E_RNA) where: Base-Base interactions energy: -305.594 where: short stacking energy: -137.785 Base-Backbone interact. energy: 1.242 local terms energy: -157.704964 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -388.939143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.939143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.939143 (E_RNA) where: Base-Base interactions energy: -235.144 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.444 local terms energy: -153.351080 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -332.317142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.317142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.317142 (E_RNA) where: Base-Base interactions energy: -186.149 where: short stacking energy: -102.852 Base-Backbone interact. energy: 0.767 local terms energy: -146.935359 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -20.180 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: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -311.579921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.579921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.579921 (E_RNA) where: Base-Base interactions energy: -188.270 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.324 local terms energy: -122.985517 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -8.362 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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -734.660505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.660505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.660505 (E_RNA) where: Base-Base interactions energy: -507.645 where: short stacking energy: -207.828 Base-Backbone interact. energy: -1.751 local terms energy: -225.264833 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -680.192175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.192175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.192175 (E_RNA) where: Base-Base interactions energy: -460.953 where: short stacking energy: -214.559 Base-Backbone interact. energy: -0.557 local terms energy: -218.681577 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -64.762 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: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -676.301996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.301996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.301996 (E_RNA) where: Base-Base interactions energy: -446.439 where: short stacking energy: -206.886 Base-Backbone interact. energy: -0.006 local terms energy: -229.856968 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -71.435 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: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -621.487038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.487038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.487038 (E_RNA) where: Base-Base interactions energy: -433.533 where: short stacking energy: -191.267 Base-Backbone interact. energy: -0.530 local terms energy: -187.423608 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -46.184 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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -609.928242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.928242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.928242 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -182.766 Base-Backbone interact. energy: 1.161 local terms energy: -190.771677 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -598.641922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641922 (E_RNA) where: Base-Base interactions energy: -408.017 where: short stacking energy: -185.751 Base-Backbone interact. energy: 0.814 local terms energy: -191.438489 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -53.618 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -516.709106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.709106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.709106 (E_RNA) where: Base-Base interactions energy: -328.164 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.149 local terms energy: -188.396276 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -374.487434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.487434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.487434 (E_RNA) where: Base-Base interactions energy: -238.272 where: short stacking energy: -122.143 Base-Backbone interact. energy: -0.232 local terms energy: -135.983224 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -329.325917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.325917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.325917 (E_RNA) where: Base-Base interactions energy: -185.802 where: short stacking energy: -96.027 Base-Backbone interact. energy: 4.155 local terms energy: -147.678723 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -329.657847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.657847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.657847 (E_RNA) where: Base-Base interactions energy: -204.551 where: short stacking energy: -93.447 Base-Backbone interact. energy: 0.673 local terms energy: -125.779859 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -16.640 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: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -728.274800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.274800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.274800 (E_RNA) where: Base-Base interactions energy: -505.332 where: short stacking energy: -201.479 Base-Backbone interact. energy: -2.517 local terms energy: -220.425751 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -54.297 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: 455 Temperature: 0.950000 Total energy: -706.003701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.003701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.003701 (E_RNA) where: Base-Base interactions energy: -470.449 where: short stacking energy: -213.705 Base-Backbone interact. energy: 0.592 local terms energy: -236.147066 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -683.346809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.346809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.346809 (E_RNA) where: Base-Base interactions energy: -452.961 where: short stacking energy: -213.048 Base-Backbone interact. energy: -0.014 local terms energy: -230.371593 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -75.290 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -626.354944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.354944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.354944 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -191.371 Base-Backbone interact. energy: -0.222 local terms energy: -199.814890 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -628.542102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.542102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.542102 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -180.372 Base-Backbone interact. energy: -0.188 local terms energy: -189.174495 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -28.399 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: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -590.582480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.582480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582480 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -189.040 Base-Backbone interact. energy: -0.467 local terms energy: -178.724587 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -54.818 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: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -484.306474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.306474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.306474 (E_RNA) where: Base-Base interactions energy: -319.042 where: short stacking energy: -145.594 Base-Backbone interact. energy: 1.798 local terms energy: -167.063108 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -369.415327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.415327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.415327 (E_RNA) where: Base-Base interactions energy: -224.389 where: short stacking energy: -107.464 Base-Backbone interact. energy: -1.051 local terms energy: -143.975663 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -344.386544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.386544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.386544 (E_RNA) where: Base-Base interactions energy: -216.371 where: short stacking energy: -110.486 Base-Backbone interact. energy: -0.196 local terms energy: -127.820230 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -370.162723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.162723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.162723 (E_RNA) where: Base-Base interactions energy: -239.201 where: short stacking energy: -120.418 Base-Backbone interact. energy: -1.010 local terms energy: -129.951612 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -737.584193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.584193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.584193 (E_RNA) where: Base-Base interactions energy: -519.030 where: short stacking energy: -213.186 Base-Backbone interact. energy: 2.610 local terms energy: -221.164511 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -687.115557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.115557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.115557 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -219.922 Base-Backbone interact. energy: -0.008 local terms energy: -235.361448 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -33.199 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -663.856398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.856398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.856398 (E_RNA) where: Base-Base interactions energy: -452.084 where: short stacking energy: -197.085 Base-Backbone interact. energy: -0.434 local terms energy: -211.338030 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -613.064397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.064397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.064397 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.559 local terms energy: -199.138510 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -54.348 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: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -608.659561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.659561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.659561 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -178.412 Base-Backbone interact. energy: -0.283 local terms energy: -183.499500 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -576.989638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.989638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989638 (E_RNA) where: Base-Base interactions energy: -372.993 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.924 local terms energy: -203.072953 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.140 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: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -498.877474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.877474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.877474 (E_RNA) where: Base-Base interactions energy: -329.579 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.832 local terms energy: -168.465970 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -364.937739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.937739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.937739 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.546 local terms energy: -157.799807 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -417.719308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.719308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.719308 (E_RNA) where: Base-Base interactions energy: -264.865 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.696 local terms energy: -152.158114 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -325.995064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.995064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.995064 (E_RNA) where: Base-Base interactions energy: -199.753 where: short stacking energy: -102.618 Base-Backbone interact. energy: 0.967 local terms energy: -127.209657 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -15.806 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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -756.651380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.651380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.651380 (E_RNA) where: Base-Base interactions energy: -528.728 where: short stacking energy: -217.920 Base-Backbone interact. energy: -0.042 local terms energy: -227.881704 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -690.706903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.706903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.706903 (E_RNA) where: Base-Base interactions energy: -462.218 where: short stacking energy: -218.957 Base-Backbone interact. energy: -0.210 local terms energy: -228.279395 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -68.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -668.450607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.450607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.450607 (E_RNA) where: Base-Base interactions energy: -441.985 where: short stacking energy: -203.826 Base-Backbone interact. energy: 2.493 local terms energy: -228.958168 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -68.745 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: 457 Temperature: 1.050000 Total energy: -642.265494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.265494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.265494 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -181.338 Base-Backbone interact. energy: -0.538 local terms energy: -195.264465 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -610.109647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.109647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.109647 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -175.363 Base-Backbone interact. energy: -1.038 local terms energy: -176.598356 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -519.205020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.205020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.205020 (E_RNA) where: Base-Base interactions energy: -349.995 where: short stacking energy: -163.976 Base-Backbone interact. energy: -1.076 local terms energy: -168.134060 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -506.161759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.161759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.161759 (E_RNA) where: Base-Base interactions energy: -334.779 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.124 local terms energy: -171.258043 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -437.060163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.060163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.060163 (E_RNA) where: Base-Base interactions energy: -270.214 where: short stacking energy: -124.605 Base-Backbone interact. energy: -2.136 local terms energy: -164.709822 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -356.992918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.992918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.992918 (E_RNA) where: Base-Base interactions energy: -214.701 where: short stacking energy: -107.102 Base-Backbone interact. energy: -1.134 local terms energy: -141.157845 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -334.336083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.336083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.336083 (E_RNA) where: Base-Base interactions energy: -188.011 where: short stacking energy: -101.922 Base-Backbone interact. energy: 0.170 local terms energy: -146.495111 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -734.036866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.036866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.036866 (E_RNA) where: Base-Base interactions energy: -509.224 where: short stacking energy: -214.624 Base-Backbone interact. energy: -2.396 local terms energy: -222.417655 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -691.668045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.668045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.668045 (E_RNA) where: Base-Base interactions energy: -467.033 where: short stacking energy: -223.506 Base-Backbone interact. energy: -0.740 local terms energy: -223.895122 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -67.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -641.231246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.231246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.231246 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -186.612 Base-Backbone interact. energy: -1.863 local terms energy: -193.437846 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -45.425 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: 458 Temperature: 1.050000 Total energy: -652.115494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.115494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.115494 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -191.616 Base-Backbone interact. energy: -0.055 local terms energy: -228.506295 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -64.521 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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -620.823550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.823550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.823550 (E_RNA) where: Base-Base interactions energy: -431.121 where: short stacking energy: -180.369 Base-Backbone interact. energy: -0.290 local terms energy: -189.412987 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -50.538 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -530.324853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.324853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.324853 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.718 local terms energy: -176.227165 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -531.760139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.760139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.760139 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -166.519 Base-Backbone interact. energy: 0.541 local terms energy: -170.862301 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -398.754195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.754195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.754195 (E_RNA) where: Base-Base interactions energy: -236.385 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.491 local terms energy: -161.878110 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -20.829 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: 458 Temperature: 1.300000 Total energy: -337.317449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.317449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.317449 (E_RNA) where: Base-Base interactions energy: -210.115 where: short stacking energy: -109.764 Base-Backbone interact. energy: 0.079 local terms energy: -127.281017 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -357.081516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.081516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.081516 (E_RNA) where: Base-Base interactions energy: -210.544 where: short stacking energy: -89.300 Base-Backbone interact. energy: -0.948 local terms energy: -145.589664 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -18.137 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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -718.754534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.754534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.754534 (E_RNA) where: Base-Base interactions energy: -500.685 where: short stacking energy: -219.398 Base-Backbone interact. energy: -0.945 local terms energy: -217.125011 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -699.851642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.851642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.851642 (E_RNA) where: Base-Base interactions energy: -465.654 where: short stacking energy: -220.609 Base-Backbone interact. energy: 0.335 local terms energy: -234.532274 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -72.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -669.603672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.603672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.603672 (E_RNA) where: Base-Base interactions energy: -456.603 where: short stacking energy: -195.321 Base-Backbone interact. energy: 0.169 local terms energy: -213.169876 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -54.185 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: 459 Temperature: 1.050000 Total energy: -660.117561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.117561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.117561 (E_RNA) where: Base-Base interactions energy: -445.537 where: short stacking energy: -206.273 Base-Backbone interact. energy: -0.043 local terms energy: -214.537901 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -67.060 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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -642.854655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.854655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.854655 (E_RNA) where: Base-Base interactions energy: -452.491 where: short stacking energy: -179.844 Base-Backbone interact. energy: 1.632 local terms energy: -191.996008 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -536.418517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.418517 (E_RNA) where: Base-Base interactions energy: -352.431 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.687 local terms energy: -183.299914 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -514.914005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.914005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.914005 (E_RNA) where: Base-Base interactions energy: -353.861 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.740 local terms energy: -160.313110 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -344.758615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.758615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.758615 (E_RNA) where: Base-Base interactions energy: -209.302 where: short stacking energy: -101.043 Base-Backbone interact. energy: 2.737 local terms energy: -138.193487 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -13.832 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: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -384.440334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.440334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.440334 (E_RNA) where: Base-Base interactions energy: -247.294 where: short stacking energy: -116.887 Base-Backbone interact. energy: 0.310 local terms energy: -137.456543 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -19.624 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -341.108356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.108356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.108356 (E_RNA) where: Base-Base interactions energy: -204.523 where: short stacking energy: -112.641 Base-Backbone interact. energy: -0.605 local terms energy: -135.980442 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -698.789584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.789584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.789584 (E_RNA) where: Base-Base interactions energy: -478.700 where: short stacking energy: -225.474 Base-Backbone interact. energy: -0.610 local terms energy: -219.479873 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -708.101295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.101295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.101295 (E_RNA) where: Base-Base interactions energy: -494.567 where: short stacking energy: -215.249 Base-Backbone interact. energy: 0.028 local terms energy: -213.562754 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -674.194815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.194815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.194815 (E_RNA) where: Base-Base interactions energy: -452.551 where: short stacking energy: -219.092 Base-Backbone interact. energy: -0.224 local terms energy: -221.420290 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -642.634344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.634344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.634344 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -183.344 Base-Backbone interact. energy: -1.225 local terms energy: -191.569324 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -52.803 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -636.209501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.209501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.209501 (E_RNA) where: Base-Base interactions energy: -447.548 where: short stacking energy: -175.580 Base-Backbone interact. energy: -0.698 local terms energy: -187.962703 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -17.948 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: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -519.963475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.963475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.963475 (E_RNA) where: Base-Base interactions energy: -348.983 where: short stacking energy: -160.111 Base-Backbone interact. energy: 0.054 local terms energy: -171.034165 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -40.350 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: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -529.937205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.937205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.937205 (E_RNA) where: Base-Base interactions energy: -347.634 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.990 local terms energy: -181.313478 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -364.226767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.226767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.226767 (E_RNA) where: Base-Base interactions energy: -218.080 where: short stacking energy: -97.465 Base-Backbone interact. energy: -1.769 local terms energy: -144.377874 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -356.511855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.511855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.511855 (E_RNA) where: Base-Base interactions energy: -202.851 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.511 local terms energy: -153.149468 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -354.587347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.587347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.587347 (E_RNA) where: Base-Base interactions energy: -211.270 where: short stacking energy: -112.266 Base-Backbone interact. energy: 1.442 local terms energy: -144.759385 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -707.307188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.307188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.307188 (E_RNA) where: Base-Base interactions energy: -470.586 where: short stacking energy: -218.955 Base-Backbone interact. energy: -0.042 local terms energy: -236.678738 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -727.715893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.715893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.715893 (E_RNA) where: Base-Base interactions energy: -505.089 where: short stacking energy: -213.519 Base-Backbone interact. energy: 0.790 local terms energy: -223.416992 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -61.789 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -693.202835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.202835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.202835 (E_RNA) where: Base-Base interactions energy: -455.107 where: short stacking energy: -215.104 Base-Backbone interact. energy: 0.207 local terms energy: -238.302680 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -68.981 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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -674.041352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.041352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.041352 (E_RNA) where: Base-Base interactions energy: -459.521 where: short stacking energy: -174.970 Base-Backbone interact. energy: -0.612 local terms energy: -213.908355 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -53.288 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: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -578.918749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.918749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918749 (E_RNA) where: Base-Base interactions energy: -393.702 where: short stacking energy: -172.653 Base-Backbone interact. energy: -1.344 local terms energy: -183.872155 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -43.945 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: 461 Temperature: 1.150000 Total energy: -552.327177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.327177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.327177 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -191.232 Base-Backbone interact. energy: -0.260 local terms energy: -190.117843 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -52.523 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -524.538119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.538119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.538119 (E_RNA) where: Base-Base interactions energy: -346.757 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.619 local terms energy: -177.161813 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -347.116172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.116172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.116172 (E_RNA) where: Base-Base interactions energy: -197.180 where: short stacking energy: -108.666 Base-Backbone interact. energy: -0.430 local terms energy: -149.506404 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -387.857661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.857661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.857661 (E_RNA) where: Base-Base interactions energy: -239.965 where: short stacking energy: -128.172 Base-Backbone interact. energy: 4.246 local terms energy: -152.138040 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -347.547765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.547765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.547765 (E_RNA) where: Base-Base interactions energy: -222.299 where: short stacking energy: -96.808 Base-Backbone interact. energy: -0.513 local terms energy: -124.736397 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -701.104595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.104595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.104595 (E_RNA) where: Base-Base interactions energy: -459.365 where: short stacking energy: -227.512 Base-Backbone interact. energy: -1.092 local terms energy: -240.647695 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -719.634372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.634372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.634372 (E_RNA) where: Base-Base interactions energy: -497.306 where: short stacking energy: -216.145 Base-Backbone interact. energy: 1.594 local terms energy: -223.922183 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -685.836253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.836253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.836253 (E_RNA) where: Base-Base interactions energy: -465.781 where: short stacking energy: -216.417 Base-Backbone interact. energy: -0.423 local terms energy: -219.632037 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -67.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -649.874136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.874136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.874136 (E_RNA) where: Base-Base interactions energy: -450.252 where: short stacking energy: -185.394 Base-Backbone interact. energy: 2.044 local terms energy: -201.666097 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -55.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -582.653716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.653716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653716 (E_RNA) where: Base-Base interactions energy: -379.248 where: short stacking energy: -153.304 Base-Backbone interact. energy: -1.079 local terms energy: -202.326033 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -554.085261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.085261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085261 (E_RNA) where: Base-Base interactions energy: -370.165 where: short stacking energy: -172.450 Base-Backbone interact. energy: 0.111 local terms energy: -184.031427 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -533.982644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.982644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982644 (E_RNA) where: Base-Base interactions energy: -360.858 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.657 local terms energy: -172.467603 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -327.507798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.507798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.507798 (E_RNA) where: Base-Base interactions energy: -183.427 where: short stacking energy: -89.491 Base-Backbone interact. energy: -1.174 local terms energy: -142.907064 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -354.772318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.772318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.772318 (E_RNA) where: Base-Base interactions energy: -201.902 where: short stacking energy: -121.428 Base-Backbone interact. energy: 0.769 local terms energy: -153.638856 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -355.441145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.441145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.441145 (E_RNA) where: Base-Base interactions energy: -200.466 where: short stacking energy: -100.669 Base-Backbone interact. energy: -0.862 local terms energy: -154.113012 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -697.327276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.327276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.327276 (E_RNA) where: Base-Base interactions energy: -456.408 where: short stacking energy: -208.382 Base-Backbone interact. energy: -0.006 local terms energy: -240.913107 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -727.941566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.941566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.941566 (E_RNA) where: Base-Base interactions energy: -513.274 where: short stacking energy: -224.092 Base-Backbone interact. energy: -2.038 local terms energy: -212.629633 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -62.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -678.159843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.159843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.159843 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -211.713 Base-Backbone interact. energy: -1.565 local terms energy: -226.846754 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -36.269 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -636.072427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.072427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.072427 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -179.195 Base-Backbone interact. energy: -1.231 local terms energy: -194.501182 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -26.893 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: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -559.565315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.565315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565315 (E_RNA) where: Base-Base interactions energy: -371.300 where: short stacking energy: -174.619 Base-Backbone interact. energy: -1.425 local terms energy: -186.840749 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -567.099079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099079 (E_RNA) where: Base-Base interactions energy: -398.123 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.997 local terms energy: -167.978959 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -515.795956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.795956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.795956 (E_RNA) where: Base-Base interactions energy: -354.767 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.488 local terms energy: -160.540953 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -376.627675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.627675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.627675 (E_RNA) where: Base-Base interactions energy: -220.471 where: short stacking energy: -124.697 Base-Backbone interact. energy: -0.288 local terms energy: -155.868856 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -351.331954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.331954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.331954 (E_RNA) where: Base-Base interactions energy: -202.890 where: short stacking energy: -123.676 Base-Backbone interact. energy: 0.085 local terms energy: -148.526418 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -23.132 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -351.107320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.107320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.107320 (E_RNA) where: Base-Base interactions energy: -215.196 where: short stacking energy: -112.117 Base-Backbone interact. energy: -1.215 local terms energy: -134.696994 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -698.449466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.449466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.449466 (E_RNA) where: Base-Base interactions energy: -454.742 where: short stacking energy: -204.111 Base-Backbone interact. energy: -0.215 local terms energy: -243.492604 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -697.879702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.879702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.879702 (E_RNA) where: Base-Base interactions energy: -479.487 where: short stacking energy: -222.351 Base-Backbone interact. energy: -0.808 local terms energy: -217.585567 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -639.512729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.512729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.512729 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -179.281 Base-Backbone interact. energy: -3.473 local terms energy: -192.986217 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -652.099983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.099983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.099983 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -201.293 Base-Backbone interact. energy: -0.071 local terms energy: -214.108823 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -62.067 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -596.770366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.770366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770366 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -171.757 Base-Backbone interact. energy: 0.179 local terms energy: -190.218057 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -43.765 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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -562.298974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298974 (E_RNA) where: Base-Base interactions energy: -376.491 where: short stacking energy: -175.595 Base-Backbone interact. energy: -0.373 local terms energy: -185.435477 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -512.913250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.913250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.913250 (E_RNA) where: Base-Base interactions energy: -338.674 where: short stacking energy: -132.106 Base-Backbone interact. energy: 1.422 local terms energy: -175.660893 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -379.530867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.530867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.530867 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -130.904 Base-Backbone interact. energy: 3.678 local terms energy: -152.629024 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -374.407917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.407917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.407917 (E_RNA) where: Base-Base interactions energy: -233.211 where: short stacking energy: -117.606 Base-Backbone interact. energy: -1.783 local terms energy: -139.414535 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -14.944 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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -294.127786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.127786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.127786 (E_RNA) where: Base-Base interactions energy: -170.866 where: short stacking energy: -87.038 Base-Backbone interact. energy: 0.918 local terms energy: -124.179644 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -698.014190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.014190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.014190 (E_RNA) where: Base-Base interactions energy: -468.473 where: short stacking energy: -219.929 Base-Backbone interact. energy: 1.104 local terms energy: -230.644456 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -67.214 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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -708.739847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.739847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.739847 (E_RNA) where: Base-Base interactions energy: -492.121 where: short stacking energy: -218.589 Base-Backbone interact. energy: -2.157 local terms energy: -214.461396 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -63.568 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -653.046473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.046473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.046473 (E_RNA) where: Base-Base interactions energy: -454.338 where: short stacking energy: -194.804 Base-Backbone interact. energy: -0.141 local terms energy: -198.567694 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -51.867 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: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -649.670322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.670322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.670322 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -209.181 Base-Backbone interact. energy: -0.787 local terms energy: -213.498715 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -68.206 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -629.209494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.209494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.209494 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -181.335 Base-Backbone interact. energy: -0.457 local terms energy: -207.228467 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -56.593 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -525.761886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.761886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.761886 (E_RNA) where: Base-Base interactions energy: -340.104 where: short stacking energy: -149.615 Base-Backbone interact. energy: 0.924 local terms energy: -186.581325 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -552.260948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.260948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.260948 (E_RNA) where: Base-Base interactions energy: -375.668 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.413 local terms energy: -176.179896 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -394.407689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.407689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.407689 (E_RNA) where: Base-Base interactions energy: -245.329 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.212 local terms energy: -148.866137 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -351.517180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.517180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.517180 (E_RNA) where: Base-Base interactions energy: -208.479 where: short stacking energy: -110.982 Base-Backbone interact. energy: -0.710 local terms energy: -142.329035 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -316.072294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.072294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.072294 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.344 local terms energy: -121.185773 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -728.416049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.416049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.416049 (E_RNA) where: Base-Base interactions energy: -501.700 where: short stacking energy: -219.350 Base-Backbone interact. energy: -2.797 local terms energy: -223.919186 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -59.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -683.264111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.264111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.264111 (E_RNA) where: Base-Base interactions energy: -457.258 where: short stacking energy: -218.655 Base-Backbone interact. energy: -0.056 local terms energy: -225.950111 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -67.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -661.354346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.354346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.354346 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -193.706 Base-Backbone interact. energy: 0.386 local terms energy: -220.369806 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -635.032344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.032344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.032344 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -179.971 Base-Backbone interact. energy: -1.962 local terms energy: -196.460552 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -623.455435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.455435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.455435 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -182.375 Base-Backbone interact. energy: -0.833 local terms energy: -192.506919 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -492.960325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.960325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.960325 (E_RNA) where: Base-Base interactions energy: -328.735 where: short stacking energy: -146.094 Base-Backbone interact. energy: -0.341 local terms energy: -163.884905 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -498.161961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.161961 (E_RNA) where: Base-Base interactions energy: -310.782 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.346 local terms energy: -187.033993 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -436.092548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.092548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.092548 (E_RNA) where: Base-Base interactions energy: -281.880 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.392 local terms energy: -153.820846 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -353.329778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.329778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.329778 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -108.877 Base-Backbone interact. energy: -0.820 local terms energy: -151.733011 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -349.909589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.909589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.909589 (E_RNA) where: Base-Base interactions energy: -219.610 where: short stacking energy: -107.177 Base-Backbone interact. energy: 1.944 local terms energy: -132.244428 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -16.407 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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -725.439186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.439186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.439186 (E_RNA) where: Base-Base interactions energy: -503.702 where: short stacking energy: -216.082 Base-Backbone interact. energy: -1.153 local terms energy: -220.584159 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -690.512507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.512507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.512507 (E_RNA) where: Base-Base interactions energy: -480.037 where: short stacking energy: -218.943 Base-Backbone interact. energy: -0.182 local terms energy: -210.293757 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -68.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -673.433744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.433744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.433744 (E_RNA) where: Base-Base interactions energy: -451.067 where: short stacking energy: -207.905 Base-Backbone interact. energy: -1.150 local terms energy: -221.217281 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -29.304 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -644.012937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.012937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.012937 (E_RNA) where: Base-Base interactions energy: -446.081 where: short stacking energy: -202.901 Base-Backbone interact. energy: -1.994 local terms energy: -195.938525 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -622.059614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.059614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.059614 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -161.772 Base-Backbone interact. energy: 0.204 local terms energy: -200.178145 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -51.261 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -544.171144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.171144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171144 (E_RNA) where: Base-Base interactions energy: -356.603 where: short stacking energy: -162.636 Base-Backbone interact. energy: -1.946 local terms energy: -185.622263 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -456.642635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.642635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.642635 (E_RNA) where: Base-Base interactions energy: -296.426 where: short stacking energy: -133.190 Base-Backbone interact. energy: 1.169 local terms energy: -161.385954 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -449.337694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.337694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.337694 (E_RNA) where: Base-Base interactions energy: -286.889 where: short stacking energy: -139.251 Base-Backbone interact. energy: -1.400 local terms energy: -161.048597 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -36.675 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -329.282578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.282578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.282578 (E_RNA) where: Base-Base interactions energy: -212.128 where: short stacking energy: -100.457 Base-Backbone interact. energy: 0.691 local terms energy: -117.845253 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -15.015 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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -293.893662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.893662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.893662 (E_RNA) where: Base-Base interactions energy: -180.917 where: short stacking energy: -79.125 Base-Backbone interact. energy: -0.047 local terms energy: -112.929500 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -724.841707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.841707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.841707 (E_RNA) where: Base-Base interactions energy: -506.152 where: short stacking energy: -218.539 Base-Backbone interact. energy: -1.169 local terms energy: -217.520560 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -62.413 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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -691.821756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.821756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.821756 (E_RNA) where: Base-Base interactions energy: -474.695 where: short stacking energy: -214.639 Base-Backbone interact. energy: 0.822 local terms energy: -217.948937 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -69.660 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: 468 Temperature: 1.000000 Total energy: -656.456044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.456044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.456044 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -196.163 Base-Backbone interact. energy: 0.810 local terms energy: -215.385441 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -660.752843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.752843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.752843 (E_RNA) where: Base-Base interactions energy: -458.522 where: short stacking energy: -215.072 Base-Backbone interact. energy: -0.254 local terms energy: -201.977052 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -636.490437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.490437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.490437 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -162.759 Base-Backbone interact. energy: -1.516 local terms energy: -199.642160 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -52.635 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -541.255387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.255387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.255387 (E_RNA) where: Base-Base interactions energy: -361.234 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.017 local terms energy: -180.004460 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -495.538368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.538368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.538368 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -159.140 Base-Backbone interact. energy: 0.002 local terms energy: -176.575659 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -433.870629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.870629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.870629 (E_RNA) where: Base-Base interactions energy: -282.209 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.282 local terms energy: -151.379824 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -16.680 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -353.558578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.558578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.558578 (E_RNA) where: Base-Base interactions energy: -210.276 where: short stacking energy: -115.809 Base-Backbone interact. energy: -0.382 local terms energy: -142.900600 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -20.308 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: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -321.899318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.899318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.899318 (E_RNA) where: Base-Base interactions energy: -194.231 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.579 local terms energy: -127.089053 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -3.608 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: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -736.448536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.448536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.448536 (E_RNA) where: Base-Base interactions energy: -515.751 where: short stacking energy: -220.801 Base-Backbone interact. energy: -1.694 local terms energy: -219.003872 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -58.328 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: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -682.723929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.723929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.723929 (E_RNA) where: Base-Base interactions energy: -466.447 where: short stacking energy: -214.133 Base-Backbone interact. energy: -0.073 local terms energy: -216.203537 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -67.695 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: 469 Temperature: 1.000000 Total energy: -665.019787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.019787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.019787 (E_RNA) where: Base-Base interactions energy: -441.657 where: short stacking energy: -209.050 Base-Backbone interact. energy: -1.450 local terms energy: -221.912434 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -66.209 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: 469 Temperature: 1.050000 Total energy: -649.734323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.734323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.734323 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -209.707 Base-Backbone interact. energy: -0.129 local terms energy: -212.756767 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -63.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -633.118928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.118928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.118928 (E_RNA) where: Base-Base interactions energy: -457.498 where: short stacking energy: -186.458 Base-Backbone interact. energy: -0.436 local terms energy: -175.185741 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -47.103 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: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -544.784246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784246 (E_RNA) where: Base-Base interactions energy: -344.019 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.314 local terms energy: -200.451172 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -496.696592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.696592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.696592 (E_RNA) where: Base-Base interactions energy: -330.484 where: short stacking energy: -148.237 Base-Backbone interact. energy: -1.458 local terms energy: -164.754269 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -432.690190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.690190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.690190 (E_RNA) where: Base-Base interactions energy: -280.087 where: short stacking energy: -116.612 Base-Backbone interact. energy: 2.100 local terms energy: -154.702844 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -23.288 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -335.893927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.893927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.893927 (E_RNA) where: Base-Base interactions energy: -204.140 where: short stacking energy: -95.464 Base-Backbone interact. energy: -0.059 local terms energy: -131.694958 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -321.335326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.335326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.335326 (E_RNA) where: Base-Base interactions energy: -187.876 where: short stacking energy: -89.002 Base-Backbone interact. energy: 1.086 local terms energy: -134.544819 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -739.743755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.743755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.743755 (E_RNA) where: Base-Base interactions energy: -517.519 where: short stacking energy: -209.468 Base-Backbone interact. energy: -0.544 local terms energy: -221.680478 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -30.816 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: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -688.116387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.116387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.116387 (E_RNA) where: Base-Base interactions energy: -451.483 where: short stacking energy: -215.781 Base-Backbone interact. energy: -0.072 local terms energy: -236.561535 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -668.492301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.492301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.492301 (E_RNA) where: Base-Base interactions energy: -451.855 where: short stacking energy: -214.841 Base-Backbone interact. energy: 0.751 local terms energy: -217.387942 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -30.231 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: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -633.874663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.874663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.874663 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -197.099 Base-Backbone interact. energy: -0.535 local terms energy: -203.151780 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -53.583 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: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -624.287749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.287749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.287749 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -181.321 Base-Backbone interact. energy: -1.815 local terms energy: -190.153383 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -539.213027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.213027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.213027 (E_RNA) where: Base-Base interactions energy: -362.767 where: short stacking energy: -166.105 Base-Backbone interact. energy: 0.392 local terms energy: -176.837679 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -40.208 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: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -504.826715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.826715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.826715 (E_RNA) where: Base-Base interactions energy: -330.467 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.573 local terms energy: -173.787439 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -448.589777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.589777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.589777 (E_RNA) where: Base-Base interactions energy: -289.829 where: short stacking energy: -121.700 Base-Backbone interact. energy: -1.209 local terms energy: -157.552182 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -369.738925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.738925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738925 (E_RNA) where: Base-Base interactions energy: -230.543 where: short stacking energy: -101.883 Base-Backbone interact. energy: -1.042 local terms energy: -138.154309 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -314.813453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.813453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.813453 (E_RNA) where: Base-Base interactions energy: -162.408 where: short stacking energy: -86.097 Base-Backbone interact. energy: 2.687 local terms energy: -155.092828 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -729.905927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.905927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.905927 (E_RNA) where: Base-Base interactions energy: -505.711 where: short stacking energy: -202.413 Base-Backbone interact. energy: -0.958 local terms energy: -223.237026 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -690.584525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.584525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.584525 (E_RNA) where: Base-Base interactions energy: -474.075 where: short stacking energy: -221.204 Base-Backbone interact. energy: -0.474 local terms energy: -216.035232 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -68.105 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: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -660.980069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.980069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.980069 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -199.495 Base-Backbone interact. energy: -0.152 local terms energy: -230.773398 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -644.407191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.407191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.407191 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -176.687 Base-Backbone interact. energy: -0.900 local terms energy: -203.421443 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -56.405 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -612.001262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.001262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.001262 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -189.559 Base-Backbone interact. energy: -0.349 local terms energy: -192.221436 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -53.402 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -489.017974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.017974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.017974 (E_RNA) where: Base-Base interactions energy: -323.501 where: short stacking energy: -154.850 Base-Backbone interact. energy: 0.152 local terms energy: -165.668506 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -506.895713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.895713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.895713 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.169 local terms energy: -172.570369 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -477.074099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.074099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.074099 (E_RNA) where: Base-Base interactions energy: -299.689 where: short stacking energy: -133.551 Base-Backbone interact. energy: -1.507 local terms energy: -175.877519 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -36.323 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: 471 Temperature: 1.300000 Total energy: -340.953390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.953390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.953390 (E_RNA) where: Base-Base interactions energy: -199.768 where: short stacking energy: -98.183 Base-Backbone interact. energy: -0.379 local terms energy: -140.806821 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -10.326 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: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -322.134284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134284 (E_RNA) where: Base-Base interactions energy: -186.386 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.514 local terms energy: -135.233875 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -730.447780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.447780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.447780 (E_RNA) where: Base-Base interactions energy: -513.089 where: short stacking energy: -225.382 Base-Backbone interact. energy: -1.174 local terms energy: -216.184349 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -60.988 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -690.475542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.475542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.475542 (E_RNA) where: Base-Base interactions energy: -459.095 where: short stacking energy: -228.364 Base-Backbone interact. energy: -0.302 local terms energy: -231.078596 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -70.996 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -654.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.297760 (E_RNA) where: Base-Base interactions energy: -465.702 where: short stacking energy: -195.995 Base-Backbone interact. energy: -0.517 local terms energy: -188.078721 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -637.972644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.972644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.972644 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -194.287 Base-Backbone interact. energy: -0.581 local terms energy: -206.037197 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -615.633850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.633850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.633850 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -198.684 Base-Backbone interact. energy: -0.880 local terms energy: -193.702936 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -61.684 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -548.867344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.867344 (E_RNA) where: Base-Base interactions energy: -362.757 where: short stacking energy: -181.910 Base-Backbone interact. energy: -0.090 local terms energy: -186.020136 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -44.069 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: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -530.276117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.276117 (E_RNA) where: Base-Base interactions energy: -342.125 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.247 local terms energy: -187.904182 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -514.197362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.197362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.197362 (E_RNA) where: Base-Base interactions energy: -328.130 where: short stacking energy: -146.548 Base-Backbone interact. energy: -1.084 local terms energy: -184.983450 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -332.087989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.087989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.087989 (E_RNA) where: Base-Base interactions energy: -204.771 where: short stacking energy: -96.920 Base-Backbone interact. energy: 0.914 local terms energy: -128.230895 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -331.850634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.850634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.850634 (E_RNA) where: Base-Base interactions energy: -196.767 where: short stacking energy: -95.180 Base-Backbone interact. energy: -1.513 local terms energy: -133.570450 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -739.243898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.243898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.243898 (E_RNA) where: Base-Base interactions energy: -508.260 where: short stacking energy: -218.162 Base-Backbone interact. energy: -1.221 local terms energy: -229.762629 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -684.135424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.135424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.135424 (E_RNA) where: Base-Base interactions energy: -462.082 where: short stacking energy: -219.055 Base-Backbone interact. energy: -0.941 local terms energy: -221.113164 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -71.183 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -665.815866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.815866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.815866 (E_RNA) where: Base-Base interactions energy: -454.705 where: short stacking energy: -194.565 Base-Backbone interact. energy: -0.340 local terms energy: -210.771043 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -621.447832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.447832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.447832 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -204.981 Base-Backbone interact. energy: -1.330 local terms energy: -199.080417 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -62.920 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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -631.812223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.812223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.812223 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -194.300 Base-Backbone interact. energy: -0.076 local terms energy: -214.256864 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -59.502 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -555.640125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.640125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640125 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.155 local terms energy: -178.822529 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -43.972 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: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -521.744955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.744955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.744955 (E_RNA) where: Base-Base interactions energy: -357.008 where: short stacking energy: -168.108 Base-Backbone interact. energy: 1.209 local terms energy: -165.945774 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -527.048470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048470 (E_RNA) where: Base-Base interactions energy: -361.795 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.954 local terms energy: -164.299523 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -367.049529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.049529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.049529 (E_RNA) where: Base-Base interactions energy: -219.802 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.031 local terms energy: -147.216814 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -333.029530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.029530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.029530 (E_RNA) where: Base-Base interactions energy: -192.217 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.651 local terms energy: -140.160666 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -728.206125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.206125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.206125 (E_RNA) where: Base-Base interactions energy: -506.337 where: short stacking energy: -212.719 Base-Backbone interact. energy: -1.972 local terms energy: -219.897158 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -701.949918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.949918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.949918 (E_RNA) where: Base-Base interactions energy: -466.414 where: short stacking energy: -224.191 Base-Backbone interact. energy: -1.198 local terms energy: -234.337864 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -673.833730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.833730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.833730 (E_RNA) where: Base-Base interactions energy: -458.312 where: short stacking energy: -189.383 Base-Backbone interact. energy: -0.415 local terms energy: -215.106041 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -631.805264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.805264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.805264 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -193.455 Base-Backbone interact. energy: -1.160 local terms energy: -200.138329 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -58.961 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: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -651.538814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.538814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.538814 (E_RNA) where: Base-Base interactions energy: -445.648 where: short stacking energy: -213.824 Base-Backbone interact. energy: 0.998 local terms energy: -206.889183 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -30.368 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: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -545.984501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.984501 (E_RNA) where: Base-Base interactions energy: -358.589 where: short stacking energy: -152.104 Base-Backbone interact. energy: -3.055 local terms energy: -184.340871 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -39.695 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: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -510.408128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.408128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.408128 (E_RNA) where: Base-Base interactions energy: -353.519 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.777 local terms energy: -156.112085 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -492.082185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.082185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.082185 (E_RNA) where: Base-Base interactions energy: -327.955 where: short stacking energy: -155.298 Base-Backbone interact. energy: -2.236 local terms energy: -161.892034 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -343.085532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.085532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.085532 (E_RNA) where: Base-Base interactions energy: -204.987 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.557 local terms energy: -137.541706 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -361.513620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.513620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.513620 (E_RNA) where: Base-Base interactions energy: -209.733 where: short stacking energy: -107.441 Base-Backbone interact. energy: -0.303 local terms energy: -151.477928 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -749.439073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.439073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.439073 (E_RNA) where: Base-Base interactions energy: -519.362 where: short stacking energy: -216.852 Base-Backbone interact. energy: -0.613 local terms energy: -229.463661 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -705.137394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.137394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.137394 (E_RNA) where: Base-Base interactions energy: -471.554 where: short stacking energy: -218.891 Base-Backbone interact. energy: -0.101 local terms energy: -233.482159 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -70.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -670.342109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.342109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.342109 (E_RNA) where: Base-Base interactions energy: -458.865 where: short stacking energy: -198.760 Base-Backbone interact. energy: -0.037 local terms energy: -211.440494 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -664.871088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.871088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.871088 (E_RNA) where: Base-Base interactions energy: -440.591 where: short stacking energy: -209.637 Base-Backbone interact. energy: -0.391 local terms energy: -223.889002 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -69.643 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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -626.574070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.574070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.574070 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -194.536 Base-Backbone interact. energy: 0.190 local terms energy: -201.347952 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -56.223 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: 475 Temperature: 1.150000 Total energy: -540.345834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345834 (E_RNA) where: Base-Base interactions energy: -369.620 where: short stacking energy: -171.951 Base-Backbone interact. energy: -1.031 local terms energy: -169.693938 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -494.280790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.280790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.280790 (E_RNA) where: Base-Base interactions energy: -327.349 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.917 local terms energy: -166.015301 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -513.416124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.416124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416124 (E_RNA) where: Base-Base interactions energy: -324.341 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.206 local terms energy: -188.868996 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -329.958470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.958470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.958470 (E_RNA) where: Base-Base interactions energy: -183.402 where: short stacking energy: -102.802 Base-Backbone interact. energy: 0.195 local terms energy: -146.751394 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -322.287539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.287539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.287539 (E_RNA) where: Base-Base interactions energy: -191.300 where: short stacking energy: -91.760 Base-Backbone interact. energy: 0.762 local terms energy: -131.749435 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -711.001562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.001562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.001562 (E_RNA) where: Base-Base interactions energy: -478.673 where: short stacking energy: -222.296 Base-Backbone interact. energy: -0.003 local terms energy: -232.325220 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -71.676 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -715.926443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.926443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.926443 (E_RNA) where: Base-Base interactions energy: -511.756 where: short stacking energy: -217.155 Base-Backbone interact. energy: 0.388 local terms energy: -204.558410 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -54.262 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -683.235339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.235339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.235339 (E_RNA) where: Base-Base interactions energy: -462.210 where: short stacking energy: -226.006 Base-Backbone interact. energy: -0.526 local terms energy: -220.498644 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -68.803 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -644.635003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.635003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.635003 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.271 local terms energy: -201.891282 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -588.527280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527280 (E_RNA) where: Base-Base interactions energy: -387.361 where: short stacking energy: -176.004 Base-Backbone interact. energy: -1.008 local terms energy: -200.159015 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -515.433150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.433150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.433150 (E_RNA) where: Base-Base interactions energy: -332.095 where: short stacking energy: -158.189 Base-Backbone interact. energy: 0.446 local terms energy: -183.783346 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -515.837168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.837168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.837168 (E_RNA) where: Base-Base interactions energy: -327.850 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.116 local terms energy: -187.870988 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -478.312981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.312981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.312981 (E_RNA) where: Base-Base interactions energy: -316.076 where: short stacking energy: -133.131 Base-Backbone interact. energy: -0.421 local terms energy: -161.816071 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -335.594752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.594752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.594752 (E_RNA) where: Base-Base interactions energy: -183.247 where: short stacking energy: -99.355 Base-Backbone interact. energy: -1.971 local terms energy: -150.376495 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -325.339209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.339209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.339209 (E_RNA) where: Base-Base interactions energy: -194.378 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.567 local terms energy: -130.394080 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -707.444626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.444626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.444626 (E_RNA) where: Base-Base interactions energy: -479.858 where: short stacking energy: -240.039 Base-Backbone interact. energy: -1.707 local terms energy: -225.879887 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -732.353688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.353688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.353688 (E_RNA) where: Base-Base interactions energy: -511.772 where: short stacking energy: -220.066 Base-Backbone interact. energy: -1.178 local terms energy: -219.403783 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -57.853 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -668.374155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.374155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.374155 (E_RNA) where: Base-Base interactions energy: -457.129 where: short stacking energy: -217.112 Base-Backbone interact. energy: -1.379 local terms energy: -209.866415 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -65.027 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: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -597.196173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.196173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.196173 (E_RNA) where: Base-Base interactions energy: -385.079 where: short stacking energy: -184.777 Base-Backbone interact. energy: -0.601 local terms energy: -211.516261 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -618.105259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.105259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.105259 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -183.030 Base-Backbone interact. energy: -0.885 local terms energy: -175.259575 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -524.820416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.820416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.820416 (E_RNA) where: Base-Base interactions energy: -367.367 where: short stacking energy: -145.004 Base-Backbone interact. energy: -1.487 local terms energy: -155.966261 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -512.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.356871 (E_RNA) where: Base-Base interactions energy: -338.906 where: short stacking energy: -133.525 Base-Backbone interact. energy: -1.161 local terms energy: -172.290624 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -471.206909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.206909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.206909 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.943 local terms energy: -162.675702 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -333.329056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.329056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.329056 (E_RNA) where: Base-Base interactions energy: -203.645 where: short stacking energy: -102.177 Base-Backbone interact. energy: -1.197 local terms energy: -128.486938 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -10.919 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -322.826572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.826572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.826572 (E_RNA) where: Base-Base interactions energy: -195.317 where: short stacking energy: -100.045 Base-Backbone interact. energy: -0.122 local terms energy: -127.387803 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -729.911169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.911169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.911169 (E_RNA) where: Base-Base interactions energy: -500.202 where: short stacking energy: -227.790 Base-Backbone interact. energy: -0.591 local terms energy: -229.118758 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -61.542 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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -701.130983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.130983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.130983 (E_RNA) where: Base-Base interactions energy: -477.589 where: short stacking energy: -226.586 Base-Backbone interact. energy: 0.641 local terms energy: -224.183917 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -68.131 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: 478 Temperature: 1.000000 Total energy: -656.780100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.780100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.780100 (E_RNA) where: Base-Base interactions energy: -451.247 where: short stacking energy: -202.538 Base-Backbone interact. energy: -0.254 local terms energy: -205.279070 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -62.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -591.015063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015063 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.747 local terms energy: -202.473352 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -623.795536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.795536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.795536 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -159.000 Base-Backbone interact. energy: -1.393 local terms energy: -209.554995 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -27.368 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: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -491.151209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.151209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.151209 (E_RNA) where: Base-Base interactions energy: -328.877 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.081 local terms energy: -162.192873 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -34.451 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: 478 Temperature: 1.200000 Total energy: -505.521175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.521175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.521175 (E_RNA) where: Base-Base interactions energy: -329.511 where: short stacking energy: -164.149 Base-Backbone interact. energy: -1.179 local terms energy: -174.830494 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -464.717622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.717622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.717622 (E_RNA) where: Base-Base interactions energy: -320.023 where: short stacking energy: -125.857 Base-Backbone interact. energy: 1.951 local terms energy: -146.646275 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -340.377485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.377485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.377485 (E_RNA) where: Base-Base interactions energy: -183.606 where: short stacking energy: -92.697 Base-Backbone interact. energy: -0.132 local terms energy: -156.639618 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -21.057 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -318.423375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.423375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.423375 (E_RNA) where: Base-Base interactions energy: -184.516 where: short stacking energy: -88.646 Base-Backbone interact. energy: -1.686 local terms energy: -132.221934 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -733.376080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.376080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.376080 (E_RNA) where: Base-Base interactions energy: -520.799 where: short stacking energy: -228.589 Base-Backbone interact. energy: -1.505 local terms energy: -211.071452 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -58.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -685.573857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.573857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.573857 (E_RNA) where: Base-Base interactions energy: -457.780 where: short stacking energy: -209.845 Base-Backbone interact. energy: -0.716 local terms energy: -227.077425 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -63.314 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: 479 Temperature: 1.000000 Total energy: -669.808930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.808930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.808930 (E_RNA) where: Base-Base interactions energy: -452.549 where: short stacking energy: -205.537 Base-Backbone interact. energy: -1.072 local terms energy: -216.187887 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -650.757202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.757202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.757202 (E_RNA) where: Base-Base interactions energy: -439.762 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.217 local terms energy: -210.778393 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -573.935188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.935188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.935188 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -176.720 Base-Backbone interact. energy: -1.552 local terms energy: -163.773948 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -535.359013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.359013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.359013 (E_RNA) where: Base-Base interactions energy: -339.637 where: short stacking energy: -174.613 Base-Backbone interact. energy: -0.627 local terms energy: -195.094845 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -483.244896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.244896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244896 (E_RNA) where: Base-Base interactions energy: -317.495 where: short stacking energy: -147.261 Base-Backbone interact. energy: -2.415 local terms energy: -163.335022 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -483.949983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.949983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.949983 (E_RNA) where: Base-Base interactions energy: -323.164 where: short stacking energy: -135.185 Base-Backbone interact. energy: -0.993 local terms energy: -159.793018 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -357.995289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.995289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995289 (E_RNA) where: Base-Base interactions energy: -224.577 where: short stacking energy: -125.360 Base-Backbone interact. energy: 0.631 local terms energy: -134.049563 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -19.339 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: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -362.691972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.691972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.691972 (E_RNA) where: Base-Base interactions energy: -220.152 where: short stacking energy: -108.277 Base-Backbone interact. energy: -1.159 local terms energy: -141.381202 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -20.673 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -725.684002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.684002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.684002 (E_RNA) where: Base-Base interactions energy: -501.528 where: short stacking energy: -222.473 Base-Backbone interact. energy: 1.032 local terms energy: -225.188040 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -690.842325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.842325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.842325 (E_RNA) where: Base-Base interactions energy: -468.872 where: short stacking energy: -220.195 Base-Backbone interact. energy: -0.437 local terms energy: -221.533358 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -68.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -682.045536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.045536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.045536 (E_RNA) where: Base-Base interactions energy: -459.606 where: short stacking energy: -211.402 Base-Backbone interact. energy: -0.200 local terms energy: -222.239502 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -661.056977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.056977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.056977 (E_RNA) where: Base-Base interactions energy: -454.243 where: short stacking energy: -188.160 Base-Backbone interact. energy: -0.738 local terms energy: -206.076571 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -28.921 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: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -572.465867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.465867 (E_RNA) where: Base-Base interactions energy: -376.101 where: short stacking energy: -158.305 Base-Backbone interact. energy: -1.156 local terms energy: -195.208908 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -519.913823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.913823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.913823 (E_RNA) where: Base-Base interactions energy: -341.276 where: short stacking energy: -152.600 Base-Backbone interact. energy: 0.255 local terms energy: -178.893340 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -45.913 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: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -522.333954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.333954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.333954 (E_RNA) where: Base-Base interactions energy: -353.505 where: short stacking energy: -149.954 Base-Backbone interact. energy: 2.000 local terms energy: -170.829243 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -490.134712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.134712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.134712 (E_RNA) where: Base-Base interactions energy: -315.084 where: short stacking energy: -134.609 Base-Backbone interact. energy: -0.351 local terms energy: -174.700128 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -344.320665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.320665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.320665 (E_RNA) where: Base-Base interactions energy: -205.723 where: short stacking energy: -110.940 Base-Backbone interact. energy: 0.078 local terms energy: -138.675965 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -339.181362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.181362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.181362 (E_RNA) where: Base-Base interactions energy: -202.174 where: short stacking energy: -109.167 Base-Backbone interact. energy: 0.564 local terms energy: -137.571386 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -727.197302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.197302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.197302 (E_RNA) where: Base-Base interactions energy: -511.651 where: short stacking energy: -218.484 Base-Backbone interact. energy: 0.086 local terms energy: -215.632435 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -58.165 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -693.284089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.284089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.284089 (E_RNA) where: Base-Base interactions energy: -465.764 where: short stacking energy: -210.627 Base-Backbone interact. energy: -0.360 local terms energy: -227.159589 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -65.880 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -677.598689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.598689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.598689 (E_RNA) where: Base-Base interactions energy: -463.696 where: short stacking energy: -209.267 Base-Backbone interact. energy: 0.666 local terms energy: -214.569034 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -646.551160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.551160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.551160 (E_RNA) where: Base-Base interactions energy: -450.254 where: short stacking energy: -181.030 Base-Backbone interact. energy: -1.025 local terms energy: -195.273080 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -50.161 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -588.322476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.322476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322476 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -177.322 Base-Backbone interact. energy: 0.496 local terms energy: -191.974368 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.842 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: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -497.432862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.432862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.432862 (E_RNA) where: Base-Base interactions energy: -330.577 where: short stacking energy: -143.929 Base-Backbone interact. energy: -1.772 local terms energy: -165.084794 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -511.894554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.894554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.894554 (E_RNA) where: Base-Base interactions energy: -335.707 where: short stacking energy: -158.099 Base-Backbone interact. energy: 2.684 local terms energy: -178.871942 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -489.784952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.784952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.784952 (E_RNA) where: Base-Base interactions energy: -315.319 where: short stacking energy: -145.741 Base-Backbone interact. energy: 0.892 local terms energy: -175.358184 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -37.948 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: 481 Temperature: 1.300000 Total energy: -355.261466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.261466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.261466 (E_RNA) where: Base-Base interactions energy: -214.234 where: short stacking energy: -103.375 Base-Backbone interact. energy: -0.533 local terms energy: -140.493863 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -297.610414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.610414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.610414 (E_RNA) where: Base-Base interactions energy: -171.791 where: short stacking energy: -68.607 Base-Backbone interact. energy: -0.894 local terms energy: -124.925358 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: 0.375 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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -726.481017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.481017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.481017 (E_RNA) where: Base-Base interactions energy: -507.304 where: short stacking energy: -218.777 Base-Backbone interact. energy: -1.546 local terms energy: -217.630549 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -692.695408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.695408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.695408 (E_RNA) where: Base-Base interactions energy: -474.420 where: short stacking energy: -221.168 Base-Backbone interact. energy: -1.025 local terms energy: -217.250039 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -64.416 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: 482 Temperature: 1.000000 Total energy: -655.435500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.435500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.435500 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -208.191 Base-Backbone interact. energy: 0.591 local terms energy: -212.932836 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -62.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -633.011390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.011390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.011390 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -185.393 Base-Backbone interact. energy: 0.066 local terms energy: -190.293102 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -577.395240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.395240 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -176.474 Base-Backbone interact. energy: -0.362 local terms energy: -191.042476 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.824 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: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -478.390792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.390792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.390792 (E_RNA) where: Base-Base interactions energy: -308.056 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.638 local terms energy: -169.695923 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -514.035334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.035334 (E_RNA) where: Base-Base interactions energy: -331.635 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.157 local terms energy: -182.244018 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -465.253876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.253876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.253876 (E_RNA) where: Base-Base interactions energy: -306.758 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.581 local terms energy: -157.914165 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -308.640594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.640594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.640594 (E_RNA) where: Base-Base interactions energy: -154.649 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.867 local terms energy: -153.124186 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -353.630349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.630349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.630349 (E_RNA) where: Base-Base interactions energy: -221.536 where: short stacking energy: -116.043 Base-Backbone interact. energy: -0.584 local terms energy: -131.510389 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -725.300622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.300622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.300622 (E_RNA) where: Base-Base interactions energy: -503.802 where: short stacking energy: -207.377 Base-Backbone interact. energy: -3.142 local terms energy: -218.357280 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -30.163 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: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -702.442648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.442648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.442648 (E_RNA) where: Base-Base interactions energy: -462.505 where: short stacking energy: -219.759 Base-Backbone interact. energy: -0.758 local terms energy: -239.179469 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -70.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -655.249873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.249873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.249873 (E_RNA) where: Base-Base interactions energy: -447.108 where: short stacking energy: -203.035 Base-Backbone interact. energy: 0.404 local terms energy: -208.545989 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -625.820152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.820152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.820152 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.402 local terms energy: -191.211949 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -585.884292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.884292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884292 (E_RNA) where: Base-Base interactions energy: -385.249 where: short stacking energy: -167.596 Base-Backbone interact. energy: -1.112 local terms energy: -199.523283 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.946 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -524.622786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.622786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.622786 (E_RNA) where: Base-Base interactions energy: -351.739 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.379 local terms energy: -172.504681 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -482.827885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.827885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.827885 (E_RNA) where: Base-Base interactions energy: -338.055 where: short stacking energy: -132.457 Base-Backbone interact. energy: -1.251 local terms energy: -143.521535 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -446.565745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.565745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.565745 (E_RNA) where: Base-Base interactions energy: -297.234 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.617 local terms energy: -148.714336 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -327.773842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.773842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.773842 (E_RNA) where: Base-Base interactions energy: -195.656 where: short stacking energy: -97.441 Base-Backbone interact. energy: -0.637 local terms energy: -131.481076 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -321.543843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543843 (E_RNA) where: Base-Base interactions energy: -183.532 where: short stacking energy: -87.004 Base-Backbone interact. energy: -0.490 local terms energy: -137.521916 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -698.661725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.661725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.661725 (E_RNA) where: Base-Base interactions energy: -465.613 where: short stacking energy: -227.290 Base-Backbone interact. energy: -1.541 local terms energy: -231.507366 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -68.455 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -726.785490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.785490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.785490 (E_RNA) where: Base-Base interactions energy: -506.301 where: short stacking energy: -215.808 Base-Backbone interact. energy: 1.076 local terms energy: -221.560762 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -643.270929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.270929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.270929 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -196.896 Base-Backbone interact. energy: -0.622 local terms energy: -210.694108 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -61.604 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -639.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.479289 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.624 local terms energy: -201.505274 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -55.828 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: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -590.403016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.403016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.403016 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -179.069 Base-Backbone interact. energy: -0.845 local terms energy: -189.765143 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -529.216534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216534 (E_RNA) where: Base-Base interactions energy: -336.639 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.241 local terms energy: -192.336547 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -447.603798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.603798 (E_RNA) where: Base-Base interactions energy: -291.481 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.765 local terms energy: -155.357519 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -476.637141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.637141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.637141 (E_RNA) where: Base-Base interactions energy: -323.973 where: short stacking energy: -139.175 Base-Backbone interact. energy: -1.497 local terms energy: -151.167460 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -338.727368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.727368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.727368 (E_RNA) where: Base-Base interactions energy: -193.051 where: short stacking energy: -110.373 Base-Backbone interact. energy: 0.138 local terms energy: -145.814101 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -23.923 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: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -347.450730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.450730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.450730 (E_RNA) where: Base-Base interactions energy: -206.091 where: short stacking energy: -105.402 Base-Backbone interact. energy: -0.376 local terms energy: -140.983819 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -692.007653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.007653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.007653 (E_RNA) where: Base-Base interactions energy: -467.224 where: short stacking energy: -226.691 Base-Backbone interact. energy: -1.465 local terms energy: -223.318659 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -69.655 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -720.422061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.422061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.422061 (E_RNA) where: Base-Base interactions energy: -507.470 where: short stacking energy: -225.700 Base-Backbone interact. energy: -0.711 local terms energy: -212.241931 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -61.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -656.132600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.132600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.132600 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -219.007 Base-Backbone interact. energy: -0.256 local terms energy: -214.608525 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -617.609975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.609975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.609975 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -190.626 Base-Backbone interact. energy: -1.076 local terms energy: -192.410515 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -628.625659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.625659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.625659 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -181.327 Base-Backbone interact. energy: 2.982 local terms energy: -202.427911 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -54.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -464.209279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.209279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.209279 (E_RNA) where: Base-Base interactions energy: -291.715 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.189 local terms energy: -172.305127 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -512.086544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.086544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.086544 (E_RNA) where: Base-Base interactions energy: -333.154 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.363 local terms energy: -178.569934 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -428.678042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.678042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.678042 (E_RNA) where: Base-Base interactions energy: -281.541 where: short stacking energy: -123.661 Base-Backbone interact. energy: -1.057 local terms energy: -146.079804 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -362.556777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.556777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.556777 (E_RNA) where: Base-Base interactions energy: -236.090 where: short stacking energy: -85.488 Base-Backbone interact. energy: 0.715 local terms energy: -127.181494 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -9.492 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: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -334.604406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.604406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604406 (E_RNA) where: Base-Base interactions energy: -200.547 where: short stacking energy: -102.860 Base-Backbone interact. energy: 1.301 local terms energy: -135.358410 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -736.039910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.039910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.039910 (E_RNA) where: Base-Base interactions energy: -508.188 where: short stacking energy: -222.090 Base-Backbone interact. energy: 0.137 local terms energy: -227.989021 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -677.769718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.769718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.769718 (E_RNA) where: Base-Base interactions energy: -455.101 where: short stacking energy: -222.428 Base-Backbone interact. energy: -0.222 local terms energy: -222.446641 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -69.604 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -620.518079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.518079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.518079 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -184.191 Base-Backbone interact. energy: -0.541 local terms energy: -188.455847 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.608 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: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -640.212799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.212799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.212799 (E_RNA) where: Base-Base interactions energy: -437.070 where: short stacking energy: -207.083 Base-Backbone interact. energy: -0.132 local terms energy: -203.010053 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -59.622 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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -627.793643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.793643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.793643 (E_RNA) where: Base-Base interactions energy: -441.451 where: short stacking energy: -184.319 Base-Backbone interact. energy: 1.261 local terms energy: -187.603725 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -480.998062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.998062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.998062 (E_RNA) where: Base-Base interactions energy: -298.998 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.603 local terms energy: -181.397334 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -506.846535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.846535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846535 (E_RNA) where: Base-Base interactions energy: -331.173 where: short stacking energy: -160.705 Base-Backbone interact. energy: 1.559 local terms energy: -177.232852 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -374.651493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.651493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.651493 (E_RNA) where: Base-Base interactions energy: -249.495 where: short stacking energy: -120.879 Base-Backbone interact. energy: 2.010 local terms energy: -127.166564 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -382.888495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.888495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.888495 (E_RNA) where: Base-Base interactions energy: -239.527 where: short stacking energy: -117.930 Base-Backbone interact. energy: 1.133 local terms energy: -144.494904 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -364.316494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.316494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.316494 (E_RNA) where: Base-Base interactions energy: -222.856 where: short stacking energy: -109.866 Base-Backbone interact. energy: -1.033 local terms energy: -140.427121 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -725.755201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.755201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.755201 (E_RNA) where: Base-Base interactions energy: -517.643 where: short stacking energy: -220.018 Base-Backbone interact. energy: 1.046 local terms energy: -209.157543 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -58.247 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: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -684.284606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.284606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.284606 (E_RNA) where: Base-Base interactions energy: -458.559 where: short stacking energy: -210.175 Base-Backbone interact. energy: -0.053 local terms energy: -225.672604 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -64.215 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -656.103549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.103549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.103549 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -193.359 Base-Backbone interact. energy: -0.100 local terms energy: -221.844713 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -30.415 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: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -665.473651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.473651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.473651 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -214.390 Base-Backbone interact. energy: -0.281 local terms energy: -220.944167 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -623.551745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.551745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.551745 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -169.695 Base-Backbone interact. energy: -1.088 local terms energy: -187.659294 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -50.554 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: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -504.778571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.778571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.778571 (E_RNA) where: Base-Base interactions energy: -330.542 where: short stacking energy: -159.951 Base-Backbone interact. energy: 0.011 local terms energy: -174.248135 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -491.446832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.446832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.446832 (E_RNA) where: Base-Base interactions energy: -326.873 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.591 local terms energy: -163.982174 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -389.366663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.366663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.366663 (E_RNA) where: Base-Base interactions energy: -231.141 where: short stacking energy: -124.373 Base-Backbone interact. energy: -0.842 local terms energy: -157.384019 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -19.646 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: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -369.630535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.630535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.630535 (E_RNA) where: Base-Base interactions energy: -219.581 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.656 local terms energy: -149.393846 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -339.255278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.255278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.255278 (E_RNA) where: Base-Base interactions energy: -214.728 where: short stacking energy: -89.862 Base-Backbone interact. energy: -1.281 local terms energy: -123.245781 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -734.053406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.053406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.053406 (E_RNA) where: Base-Base interactions energy: -515.640 where: short stacking energy: -227.745 Base-Backbone interact. energy: -2.332 local terms energy: -216.081444 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -684.308692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.308692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.308692 (E_RNA) where: Base-Base interactions energy: -456.734 where: short stacking energy: -210.994 Base-Backbone interact. energy: -0.431 local terms energy: -227.143708 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -655.543438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.543438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.543438 (E_RNA) where: Base-Base interactions energy: -441.656 where: short stacking energy: -210.063 Base-Backbone interact. energy: -0.053 local terms energy: -213.834318 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -624.532554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.532554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.532554 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -191.134 Base-Backbone interact. energy: -1.555 local terms energy: -203.202745 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -610.761787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.761787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761787 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.637 local terms energy: -182.345686 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -528.358015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.358015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.358015 (E_RNA) where: Base-Base interactions energy: -349.506 where: short stacking energy: -169.244 Base-Backbone interact. energy: 0.241 local terms energy: -179.092298 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -466.693852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.693852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.693852 (E_RNA) where: Base-Base interactions energy: -311.023 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.663 local terms energy: -155.007322 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -370.134972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.134972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.134972 (E_RNA) where: Base-Base interactions energy: -222.498 where: short stacking energy: -120.567 Base-Backbone interact. energy: -0.382 local terms energy: -147.254877 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -360.468867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.468867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.468867 (E_RNA) where: Base-Base interactions energy: -227.473 where: short stacking energy: -124.235 Base-Backbone interact. energy: -0.265 local terms energy: -132.731412 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -19.905 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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -326.447279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.447279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.447279 (E_RNA) where: Base-Base interactions energy: -204.503 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.766 local terms energy: -121.177644 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -718.863072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.863072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.863072 (E_RNA) where: Base-Base interactions energy: -487.244 where: short stacking energy: -214.048 Base-Backbone interact. energy: 2.288 local terms energy: -233.906718 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -695.092179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.092179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.092179 (E_RNA) where: Base-Base interactions energy: -470.506 where: short stacking energy: -223.817 Base-Backbone interact. energy: -0.343 local terms energy: -224.242939 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -671.327116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.327116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.327116 (E_RNA) where: Base-Base interactions energy: -455.355 where: short stacking energy: -208.716 Base-Backbone interact. energy: 0.881 local terms energy: -216.853405 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -67.669 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: 489 Temperature: 1.050000 Total energy: -629.960415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.960415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.960415 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -189.036 Base-Backbone interact. energy: -0.182 local terms energy: -215.094771 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -601.126367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126367 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.508 local terms energy: -190.973324 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -523.332675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.332675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.332675 (E_RNA) where: Base-Base interactions energy: -340.581 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.809 local terms energy: -181.942658 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -38.628 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: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -436.859878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.859878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.859878 (E_RNA) where: Base-Base interactions energy: -269.518 where: short stacking energy: -118.007 Base-Backbone interact. energy: 0.645 local terms energy: -167.986794 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -363.764503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.764503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.764503 (E_RNA) where: Base-Base interactions energy: -213.086 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.268 local terms energy: -150.410579 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -361.747319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.747319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.747319 (E_RNA) where: Base-Base interactions energy: -236.661 where: short stacking energy: -101.065 Base-Backbone interact. energy: 0.433 local terms energy: -125.519224 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -26.838 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: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -353.577617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.577617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.577617 (E_RNA) where: Base-Base interactions energy: -218.308 where: short stacking energy: -89.667 Base-Backbone interact. energy: -0.226 local terms energy: -135.043947 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -690.316956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.316956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.316956 (E_RNA) where: Base-Base interactions energy: -461.961 where: short stacking energy: -214.312 Base-Backbone interact. energy: -0.190 local terms energy: -228.166281 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -68.104 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -694.446843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.446843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.446843 (E_RNA) where: Base-Base interactions energy: -473.414 where: short stacking energy: -205.251 Base-Backbone interact. energy: -0.899 local terms energy: -220.134225 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -665.047158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.047158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.047158 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -197.143 Base-Backbone interact. energy: -0.297 local terms energy: -225.022786 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -628.678730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.678730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.678730 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -203.955 Base-Backbone interact. energy: -0.235 local terms energy: -200.513193 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -56.065 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: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -578.347952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.347952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347952 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -174.271 Base-Backbone interact. energy: -0.663 local terms energy: -187.019871 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -508.497318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.497318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.497318 (E_RNA) where: Base-Base interactions energy: -329.971 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.097 local terms energy: -178.428675 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -443.122971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.122971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.122971 (E_RNA) where: Base-Base interactions energy: -281.145 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.124 local terms energy: -161.854252 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -364.115622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.115622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.115622 (E_RNA) where: Base-Base interactions energy: -204.046 where: short stacking energy: -96.711 Base-Backbone interact. energy: -0.586 local terms energy: -159.483296 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -355.906673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.906673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.906673 (E_RNA) where: Base-Base interactions energy: -201.026 where: short stacking energy: -85.107 Base-Backbone interact. energy: 0.194 local terms energy: -155.074623 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -322.021443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.021443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.021443 (E_RNA) where: Base-Base interactions energy: -185.920 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.278 local terms energy: -135.824339 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -690.006059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.006059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.006059 (E_RNA) where: Base-Base interactions energy: -464.304 where: short stacking energy: -207.479 Base-Backbone interact. energy: -0.628 local terms energy: -225.073699 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -67.153 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -720.516732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.516732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.516732 (E_RNA) where: Base-Base interactions energy: -498.985 where: short stacking energy: -211.945 Base-Backbone interact. energy: 0.651 local terms energy: -222.182239 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -672.848188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.848188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.848188 (E_RNA) where: Base-Base interactions energy: -457.599 where: short stacking energy: -211.899 Base-Backbone interact. energy: -0.116 local terms energy: -215.133085 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -590.621840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.621840 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.433 local terms energy: -197.896883 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -628.561159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.561159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.561159 (E_RNA) where: Base-Base interactions energy: -433.054 where: short stacking energy: -210.458 Base-Backbone interact. energy: 0.327 local terms energy: -195.833312 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -60.911 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: 491 Temperature: 1.150000 Total energy: -485.236733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.236733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.236733 (E_RNA) where: Base-Base interactions energy: -298.108 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.856 local terms energy: -186.272691 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -37.557 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: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -478.306754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.306754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.306754 (E_RNA) where: Base-Base interactions energy: -321.298 where: short stacking energy: -140.555 Base-Backbone interact. energy: -2.297 local terms energy: -154.711711 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -370.060714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.060714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.060714 (E_RNA) where: Base-Base interactions energy: -240.927 where: short stacking energy: -101.446 Base-Backbone interact. energy: 1.996 local terms energy: -131.130239 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -358.320726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.320726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.320726 (E_RNA) where: Base-Base interactions energy: -206.886 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.227 local terms energy: -151.207448 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -14.887 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: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -327.848268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.848268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.848268 (E_RNA) where: Base-Base interactions energy: -194.902 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.622 local terms energy: -132.324210 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -14.603 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -738.374275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.374275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.374275 (E_RNA) where: Base-Base interactions energy: -520.195 where: short stacking energy: -226.912 Base-Backbone interact. energy: 0.505 local terms energy: -218.684344 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -699.998133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.998133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.998133 (E_RNA) where: Base-Base interactions energy: -470.405 where: short stacking energy: -218.867 Base-Backbone interact. energy: 1.382 local terms energy: -230.974716 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -71.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -674.410263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.410263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.410263 (E_RNA) where: Base-Base interactions energy: -455.101 where: short stacking energy: -198.368 Base-Backbone interact. energy: -0.201 local terms energy: -219.108799 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -63.929 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: 492 Temperature: 1.050000 Total energy: -597.297214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.297214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.297214 (E_RNA) where: Base-Base interactions energy: -393.219 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.533 local terms energy: -203.545519 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -618.486509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.486509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.486509 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -188.634 Base-Backbone interact. energy: -0.279 local terms energy: -198.542469 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -489.215750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.215750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215750 (E_RNA) where: Base-Base interactions energy: -318.067 where: short stacking energy: -150.537 Base-Backbone interact. energy: 0.119 local terms energy: -171.267515 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -33.427 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: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -475.773371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.773371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.773371 (E_RNA) where: Base-Base interactions energy: -311.132 where: short stacking energy: -131.142 Base-Backbone interact. energy: 1.551 local terms energy: -166.193149 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -368.275077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.275077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.275077 (E_RNA) where: Base-Base interactions energy: -213.789 where: short stacking energy: -102.591 Base-Backbone interact. energy: -0.458 local terms energy: -154.027682 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -20.263 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: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -366.189968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.189968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.189968 (E_RNA) where: Base-Base interactions energy: -230.134 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.459 local terms energy: -135.596707 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -337.320714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.320714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.320714 (E_RNA) where: Base-Base interactions energy: -196.478 where: short stacking energy: -96.628 Base-Backbone interact. energy: -2.175 local terms energy: -138.667897 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -7.065 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: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -740.142464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.142464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.142464 (E_RNA) where: Base-Base interactions energy: -513.135 where: short stacking energy: -221.387 Base-Backbone interact. energy: -0.347 local terms energy: -226.659823 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -60.994 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: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -681.382663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.382663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.382663 (E_RNA) where: Base-Base interactions energy: -461.429 where: short stacking energy: -219.877 Base-Backbone interact. energy: -0.726 local terms energy: -219.227578 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -673.584381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.584381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.584381 (E_RNA) where: Base-Base interactions energy: -457.431 where: short stacking energy: -217.760 Base-Backbone interact. energy: -0.676 local terms energy: -215.477675 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -634.385235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.385235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.385235 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -196.764 Base-Backbone interact. energy: -0.327 local terms energy: -209.424398 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -568.695530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.695530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695530 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.888 local terms energy: -196.781813 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -490.326034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.326034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.326034 (E_RNA) where: Base-Base interactions energy: -328.188 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.165 local terms energy: -161.972828 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -469.729216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.729216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.729216 (E_RNA) where: Base-Base interactions energy: -295.006 where: short stacking energy: -139.382 Base-Backbone interact. energy: 1.390 local terms energy: -176.113194 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -32.705 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: 493 Temperature: 1.250000 Total energy: -362.630683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.630683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.630683 (E_RNA) where: Base-Base interactions energy: -200.472 where: short stacking energy: -103.995 Base-Backbone interact. energy: -1.726 local terms energy: -160.432479 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -28.843 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: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -388.952585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.952585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.952585 (E_RNA) where: Base-Base interactions energy: -238.090 where: short stacking energy: -103.402 Base-Backbone interact. energy: 0.322 local terms energy: -151.184755 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -18.603 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: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -326.583226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.583226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.583226 (E_RNA) where: Base-Base interactions energy: -193.590 where: short stacking energy: -89.816 Base-Backbone interact. energy: 0.627 local terms energy: -133.620291 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -728.832264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.832264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.832264 (E_RNA) where: Base-Base interactions energy: -516.418 where: short stacking energy: -225.736 Base-Backbone interact. energy: -2.739 local terms energy: -209.675563 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -61.375 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -692.297232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.297232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.297232 (E_RNA) where: Base-Base interactions energy: -467.174 where: short stacking energy: -216.816 Base-Backbone interact. energy: -0.619 local terms energy: -224.503888 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -652.998133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.998133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.998133 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -209.560 Base-Backbone interact. energy: -0.362 local terms energy: -213.374105 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -61.793 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: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -661.155617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.155617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.155617 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -211.853 Base-Backbone interact. energy: -0.255 local terms energy: -218.309619 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -70.562 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -587.217393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.217393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.217393 (E_RNA) where: Base-Base interactions energy: -393.926 where: short stacking energy: -180.789 Base-Backbone interact. energy: -0.415 local terms energy: -192.876376 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -52.858 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: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -519.931834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.931834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.931834 (E_RNA) where: Base-Base interactions energy: -349.936 where: short stacking energy: -156.125 Base-Backbone interact. energy: 0.511 local terms energy: -170.506866 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -37.395 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: 494 Temperature: 1.200000 Total energy: -482.873443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.873443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.873443 (E_RNA) where: Base-Base interactions energy: -322.444 where: short stacking energy: -137.690 Base-Backbone interact. energy: -0.793 local terms energy: -159.636534 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -36.594 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: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -374.959498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.959498 (E_RNA) where: Base-Base interactions energy: -223.296 where: short stacking energy: -115.727 Base-Backbone interact. energy: -1.347 local terms energy: -150.316410 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -21.288 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: 494 Temperature: 1.300000 Total energy: -352.489404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.489404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.489404 (E_RNA) where: Base-Base interactions energy: -208.303 where: short stacking energy: -91.651 Base-Backbone interact. energy: -0.106 local terms energy: -144.081222 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -5.192 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: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -322.952801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.952801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.952801 (E_RNA) where: Base-Base interactions energy: -182.018 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.055 local terms energy: -140.880160 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -8.410 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: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -738.406532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.406532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.406532 (E_RNA) where: Base-Base interactions energy: -515.657 where: short stacking energy: -215.950 Base-Backbone interact. energy: -0.231 local terms energy: -222.519176 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -61.243 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: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -700.380945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.380945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.380945 (E_RNA) where: Base-Base interactions energy: -473.184 where: short stacking energy: -219.078 Base-Backbone interact. energy: -0.010 local terms energy: -227.186747 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -72.206 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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -668.393816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.393816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.393816 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -202.366 Base-Backbone interact. energy: -0.822 local terms energy: -224.392924 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -31.106 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: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -669.597088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.597088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.597088 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -218.870 Base-Backbone interact. energy: -0.198 local terms energy: -215.991889 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -64.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -573.138636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.138636 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -165.819 Base-Backbone interact. energy: -1.305 local terms energy: -182.854290 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -575.580468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580468 (E_RNA) where: Base-Base interactions energy: -397.452 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.199 local terms energy: -177.929616 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -483.029560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.029560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.029560 (E_RNA) where: Base-Base interactions energy: -314.292 where: short stacking energy: -141.567 Base-Backbone interact. energy: 1.112 local terms energy: -169.849871 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -361.360596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.360596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.360596 (E_RNA) where: Base-Base interactions energy: -212.818 where: short stacking energy: -103.813 Base-Backbone interact. energy: -1.035 local terms energy: -147.507645 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -354.279294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.279294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.279294 (E_RNA) where: Base-Base interactions energy: -208.829 where: short stacking energy: -109.019 Base-Backbone interact. energy: 0.263 local terms energy: -145.713245 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -320.609304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.609304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.609304 (E_RNA) where: Base-Base interactions energy: -194.551 where: short stacking energy: -99.867 Base-Backbone interact. energy: 4.618 local terms energy: -130.676011 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -715.755817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.755817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.755817 (E_RNA) where: Base-Base interactions energy: -491.863 where: short stacking energy: -214.438 Base-Backbone interact. energy: -0.237 local terms energy: -223.655913 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -59.470 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: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -699.811553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.811553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.811553 (E_RNA) where: Base-Base interactions energy: -472.074 where: short stacking energy: -219.391 Base-Backbone interact. energy: -1.172 local terms energy: -226.565554 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -651.331581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.331581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.331581 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -205.452 Base-Backbone interact. energy: -0.037 local terms energy: -215.363205 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -64.689 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -641.767633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.767633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.767633 (E_RNA) where: Base-Base interactions energy: -441.592 where: short stacking energy: -192.514 Base-Backbone interact. energy: 0.094 local terms energy: -200.269589 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -31.872 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: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -609.197634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.197634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197634 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.170 local terms energy: -201.630111 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -555.259226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.259226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.259226 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -163.473 Base-Backbone interact. energy: -1.094 local terms energy: -184.652759 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -488.823226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.823226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.823226 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -139.980 Base-Backbone interact. energy: 2.825 local terms energy: -152.343987 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -31.234 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: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -379.214236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.214236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.214236 (E_RNA) where: Base-Base interactions energy: -226.453 where: short stacking energy: -110.639 Base-Backbone interact. energy: -0.542 local terms energy: -152.219248 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -323.237406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.237406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.237406 (E_RNA) where: Base-Base interactions energy: -203.630 where: short stacking energy: -104.394 Base-Backbone interact. energy: 4.199 local terms energy: -123.806750 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -12.648 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: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -347.882749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.882749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.882749 (E_RNA) where: Base-Base interactions energy: -229.799 where: short stacking energy: -106.013 Base-Backbone interact. energy: -0.610 local terms energy: -117.473381 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -8.524 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: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -742.774691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.774691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.774691 (E_RNA) where: Base-Base interactions energy: -514.595 where: short stacking energy: -221.832 Base-Backbone interact. energy: 1.400 local terms energy: -229.579780 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -33.800 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: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -684.531457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.531457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.531457 (E_RNA) where: Base-Base interactions energy: -457.413 where: short stacking energy: -211.537 Base-Backbone interact. energy: -0.801 local terms energy: -226.317393 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -68.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -662.728131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.728131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.728131 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -204.644 Base-Backbone interact. energy: -0.434 local terms energy: -220.470147 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -646.916826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.916826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.916826 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -195.460 Base-Backbone interact. energy: -0.618 local terms energy: -221.165361 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -61.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -622.583510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.583510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.583510 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -190.053 Base-Backbone interact. energy: -0.298 local terms energy: -206.375508 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -572.520593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520593 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.279 local terms energy: -184.015180 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -24.920 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: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -429.753820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.753820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.753820 (E_RNA) where: Base-Base interactions energy: -279.045 where: short stacking energy: -114.903 Base-Backbone interact. energy: -0.741 local terms energy: -149.967529 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -372.432442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.432442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.432442 (E_RNA) where: Base-Base interactions energy: -230.091 where: short stacking energy: -106.498 Base-Backbone interact. energy: 0.926 local terms energy: -143.267823 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -348.500617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.500617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.500617 (E_RNA) where: Base-Base interactions energy: -212.741 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.869 local terms energy: -134.890210 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -362.261612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.261612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.261612 (E_RNA) where: Base-Base interactions energy: -232.555 where: short stacking energy: -121.461 Base-Backbone interact. energy: 0.320 local terms energy: -130.026778 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -21.981 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: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -729.289764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.289764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.289764 (E_RNA) where: Base-Base interactions energy: -502.277 where: short stacking energy: -214.837 Base-Backbone interact. energy: -0.870 local terms energy: -226.141927 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -665.789244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.789244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.789244 (E_RNA) where: Base-Base interactions energy: -453.003 where: short stacking energy: -201.500 Base-Backbone interact. energy: -0.136 local terms energy: -212.650237 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -671.270435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.270435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.270435 (E_RNA) where: Base-Base interactions energy: -449.149 where: short stacking energy: -209.692 Base-Backbone interact. energy: -0.346 local terms energy: -221.776100 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -626.369441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.369441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.369441 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -199.572 Base-Backbone interact. energy: 0.490 local terms energy: -201.476465 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -630.173292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.173292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.173292 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -188.946 Base-Backbone interact. energy: 0.884 local terms energy: -197.991853 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -550.043320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043320 (E_RNA) where: Base-Base interactions energy: -356.627 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.391 local terms energy: -193.024971 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -441.996079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.996079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.996079 (E_RNA) where: Base-Base interactions energy: -276.434 where: short stacking energy: -123.741 Base-Backbone interact. energy: -1.020 local terms energy: -164.541854 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -355.260144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.260144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.260144 (E_RNA) where: Base-Base interactions energy: -211.332 where: short stacking energy: -88.388 Base-Backbone interact. energy: 2.444 local terms energy: -146.372217 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -332.702342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.702342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.702342 (E_RNA) where: Base-Base interactions energy: -179.685 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.431 local terms energy: -152.585681 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -13.180 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: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -355.265393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.265393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.265393 (E_RNA) where: Base-Base interactions energy: -210.716 where: short stacking energy: -109.970 Base-Backbone interact. energy: 0.146 local terms energy: -144.695718 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -734.488496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.488496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.488496 (E_RNA) where: Base-Base interactions energy: -508.113 where: short stacking energy: -215.744 Base-Backbone interact. energy: 0.086 local terms energy: -226.461492 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -686.447843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.447843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.447843 (E_RNA) where: Base-Base interactions energy: -447.287 where: short stacking energy: -208.657 Base-Backbone interact. energy: -0.233 local terms energy: -238.928063 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -69.153 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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -672.703403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.703403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.703403 (E_RNA) where: Base-Base interactions energy: -456.434 where: short stacking energy: -203.567 Base-Backbone interact. energy: -0.406 local terms energy: -215.863133 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -64.138 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: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -643.751976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.751976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.751976 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -193.722 Base-Backbone interact. energy: -0.378 local terms energy: -204.725286 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -55.854 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: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -619.069836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.069836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.069836 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -194.285 Base-Backbone interact. energy: -0.412 local terms energy: -201.084324 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -60.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -529.828756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.828756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.828756 (E_RNA) where: Base-Base interactions energy: -333.020 where: short stacking energy: -139.184 Base-Backbone interact. energy: 0.726 local terms energy: -197.534454 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -454.552195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.552195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.552195 (E_RNA) where: Base-Base interactions energy: -297.895 where: short stacking energy: -137.409 Base-Backbone interact. energy: 2.111 local terms energy: -158.768231 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -354.566808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.566808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.566808 (E_RNA) where: Base-Base interactions energy: -216.314 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.398 local terms energy: -137.855344 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -357.094185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.094185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.094185 (E_RNA) where: Base-Base interactions energy: -232.021 where: short stacking energy: -115.637 Base-Backbone interact. energy: -1.270 local terms energy: -123.803374 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -337.038816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.038816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.038816 (E_RNA) where: Base-Base interactions energy: -202.572 where: short stacking energy: -95.780 Base-Backbone interact. energy: -0.977 local terms energy: -133.488947 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -735.957479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.957479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.957479 (E_RNA) where: Base-Base interactions energy: -503.315 where: short stacking energy: -216.798 Base-Backbone interact. energy: 0.420 local terms energy: -233.062549 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -693.455982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.455982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.455982 (E_RNA) where: Base-Base interactions energy: -468.838 where: short stacking energy: -210.390 Base-Backbone interact. energy: -0.132 local terms energy: -224.486543 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -676.146907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.146907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.146907 (E_RNA) where: Base-Base interactions energy: -454.907 where: short stacking energy: -192.387 Base-Backbone interact. energy: -1.822 local terms energy: -219.418285 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -62.954 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: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -645.837462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.837462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.837462 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -197.571 Base-Backbone interact. energy: -0.478 local terms energy: -199.586594 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -640.981301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.981301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.981301 (E_RNA) where: Base-Base interactions energy: -439.030 where: short stacking energy: -196.286 Base-Backbone interact. energy: -0.397 local terms energy: -201.554361 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -557.418493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418493 (E_RNA) where: Base-Base interactions energy: -377.354 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.776 local terms energy: -179.288376 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -454.663591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.663591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.663591 (E_RNA) where: Base-Base interactions energy: -280.351 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.529 local terms energy: -173.783192 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -25.176 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: 500 Temperature: 1.250000 Total energy: -367.536723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.536723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.536723 (E_RNA) where: Base-Base interactions energy: -226.852 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.735 local terms energy: -139.950202 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -14.000 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: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -337.059121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.059121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.059121 (E_RNA) where: Base-Base interactions energy: -210.454 where: short stacking energy: -102.636 Base-Backbone interact. energy: 4.221 local terms energy: -130.826743 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -326.117426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.117426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.117426 (E_RNA) where: Base-Base interactions energy: -196.353 where: short stacking energy: -95.678 Base-Backbone interact. energy: 1.921 local terms energy: -131.685160 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -15.624 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: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -742.315564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.315564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.315564 (E_RNA) where: Base-Base interactions energy: -522.173 where: short stacking energy: -218.169 Base-Backbone interact. energy: 0.111 local terms energy: -220.253325 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -691.523927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.523927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.523927 (E_RNA) where: Base-Base interactions energy: -460.102 where: short stacking energy: -219.623 Base-Backbone interact. energy: -0.380 local terms energy: -231.041789 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -657.013114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.013114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.013114 (E_RNA) where: Base-Base interactions energy: -444.437 where: short stacking energy: -201.422 Base-Backbone interact. energy: -0.636 local terms energy: -211.939628 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -57.067 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -640.853475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.853475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.853475 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -186.426 Base-Backbone interact. energy: -0.159 local terms energy: -205.942580 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -55.758 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: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -636.371275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.371275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.371275 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -204.111 Base-Backbone interact. energy: -0.165 local terms energy: -193.563138 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -561.575020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.575020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575020 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.625 local terms energy: -169.663469 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -447.113513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.113513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.113513 (E_RNA) where: Base-Base interactions energy: -287.650 where: short stacking energy: -129.349 Base-Backbone interact. energy: -0.418 local terms energy: -159.046153 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -342.973489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.973489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.973489 (E_RNA) where: Base-Base interactions energy: -205.207 where: short stacking energy: -99.632 Base-Backbone interact. energy: -0.876 local terms energy: -136.890009 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -358.462535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.462535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.462535 (E_RNA) where: Base-Base interactions energy: -223.341 where: short stacking energy: -107.580 Base-Backbone interact. energy: 1.370 local terms energy: -136.491669 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -10.542 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: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -320.755480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.755480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.755480 (E_RNA) where: Base-Base interactions energy: -179.199 where: short stacking energy: -75.648 Base-Backbone interact. energy: 0.178 local terms energy: -141.734381 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -8.515 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 31142113 moves confirmed later: 33862609 all moves confirmed: 65004722 percent of confirmed moves: 8.125590 current total energy: -662.066542 recalc. total energy: -662.066542 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 29871867 moves confirmed later: 32267565 all moves confirmed: 62139432 percent of confirmed moves: 7.767429 current total energy: -618.020362 recalc. total energy: -618.020362 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 33574403 moves confirmed later: 37407399 all moves confirmed: 70981802 percent of confirmed moves: 8.872725 current total energy: -583.603468 recalc. total energy: -583.603468 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 54355002 moves confirmed later: 64824432 all moves confirmed: 119179434 percent of confirmed moves: 14.897429 current total energy: -547.537067 recalc. total energy: -547.537067 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 57372707 moves confirmed later: 68744780 all moves confirmed: 126117487 percent of confirmed moves: 15.764686 current total energy: -532.887276 recalc. total energy: -532.887276 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 39573614 moves confirmed later: 45775130 all moves confirmed: 85348744 percent of confirmed moves: 10.668593 current total energy: -455.213990 recalc. total energy: -455.213990 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 45784035 moves confirmed later: 53459271 all moves confirmed: 99243306 percent of confirmed moves: 12.405413 current total energy: -343.064717 recalc. total energy: -343.064717 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 43497926 moves confirmed later: 50432215 all moves confirmed: 93930141 percent of confirmed moves: 11.741268 current total energy: -269.515833 recalc. total energy: -269.515833 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 49590894 moves confirmed later: 58330483 all moves confirmed: 107921377 percent of confirmed moves: 13.490172 current total energy: -284.251356 recalc. total energy: -284.251356 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 69350489 moves confirmed later: 84433050 all moves confirmed: 153783539 percent of confirmed moves: 19.222942 current total energy: -242.851946 recalc. total energy: -242.851946 out arg RESULTS//1/RydC-93c89dd4_01 Time of doing 8000000 iterations: 6139.997 seconds